{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T12:30:43Z","timestamp":1787056243402,"version":"build-2736575974"},"reference-count":88,"publisher":"Springer Science and Business Media LLC","issue":"7","license":[{"start":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T00:00:00Z","timestamp":1784592000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T00:00:00Z","timestamp":1784592000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"funder":[{"DOI":"10.13039\/100007648","name":"Durban University of Technology","doi-asserted-by":"crossref","id":[{"id":"10.13039\/100007648","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Fluoresc"],"DOI":"10.1007\/s10895-026-04872-8","type":"journal-article","created":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T00:00:59Z","timestamp":1784592059000},"page":"4793-4807","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Preliminary Assessment of p-Anisidinium-Based Ionic Solids as Potential DNA Staining Agents: DFT and Molecular Docking Studies"],"prefix":"10.1007","volume":"36","author":[{"given":"Vuyolwethu","family":"Tokoyi","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eric Oluwafisayo","family":"Akintemi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hadley S.","family":"Clayton","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nirmala","family":"Deenadayalu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,7,21]]},"reference":[{"key":"4872_CR1","doi-asserted-by":"publisher","first-page":"365","DOI":"10.1039\/C7FD00153C","volume":"206","author":"AP Abbott","year":"2018","unstructured":"Abbott AP et al (2018) Bronsted acidity in deep eutectic solvents and ionic liquids. Faraday Discuss 206:365\u2013377","journal-title":"Faraday Discuss"},{"issue":"18","key":"4872_CR2","first-page":"1","volume":"17","author":"AFM Santos","year":"2024","unstructured":"Santos AFM et al (2024) Ionic liquid crystals as chromogenic materials. Mater (Basel) 17(18):1\u201323","journal-title":"Mater (Basel)"},{"key":"4872_CR3","doi-asserted-by":"crossref","unstructured":"Brahma S, Gardas RL et al (2024) Chap. 1: History and development of ionic liquids, in Handbook of ionic liquids: Fundamentals, applications and sustainability, S. Rajkhowa, Editors. Wiley-VCH Weinheim. pp. 1\u201328","DOI":"10.1002\/9783527839520.ch1"},{"issue":"8","key":"4872_CR4","doi-asserted-by":"publisher","first-page":"2071","DOI":"10.1021\/cr980032t","volume":"99","author":"T Welton","year":"1999","unstructured":"Welton T (1999) Room-temperature ionic liquids. solvents for synthesis and catalysis. Chem Rev 99(8):2071\u20132084","journal-title":"Chem Rev"},{"key":"4872_CR5","doi-asserted-by":"publisher","first-page":"259","DOI":"10.1016\/j.cplett.2014.09.062","volume":"616-617","author":"MD Fayer","year":"2014","unstructured":"Fayer MD (2014) Dynamics and structure of room temperature ionic liquids. Chem Phys Lett 616-617:259\u2013274","journal-title":"Chem Phys Lett"},{"issue":"20","key":"4872_CR6","doi-asserted-by":"publisher","first-page":"7262","DOI":"10.1039\/D3CS00510K","volume":"52","author":"Y Hu","year":"2023","unstructured":"Hu Y et al (2023) Ionic liquids revolutionizing biomedicine: recent advances and emerging opportunities. Chem Soc Rev 52(20):7262\u20137293","journal-title":"Chem Soc Rev"},{"issue":"2","key":"4872_CR7","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.jil.2022.100046","volume":"2","author":"M Jain","year":"2022","unstructured":"Jain M et al (2022) Recent advances in synthesis, properties and applications of pH, light-responsive and functionalized surface active ionic liquids. J Ionic Liquids 2(2):1\u201329","journal-title":"J Ionic Liquids"},{"key":"4872_CR8","doi-asserted-by":"publisher","first-page":"131587","DOI":"10.1016\/j.matchemphys.2025.131587","volume":"348","author":"Z Ullah","year":"2026","unstructured":"Ullah Z, Raza N, Akhtar H, Sonil NI (2026) Prototype fabrication of graphite-patterned flexible sensors and gauges for liquid level monitoring. Mater Chem Phys 348:131587. https:\/\/doi.org\/10.1016\/j.matchemphys.2025.131587","journal-title":"Mater Chem Phys"},{"key":"4872_CR9","doi-asserted-by":"publisher","first-page":"109905","DOI":"10.1016\/j.microc.2024.109905","volume":"197","author":"Y Li","year":"2024","unstructured":"Li Y, Zhang M, Huang Y, Zhao P, Zhao J, Fei J, Xie Y (2024) An ultrasensitive 4-aminophenol electrochemical sensors based on zinc and nitrogen-doped \u03b3-cyclodextrin composites. Microchem J 197:109905. https:\/\/doi.org\/10.1016\/j.microc.2024.109905","journal-title":"Microchem J"},{"issue":"34","key":"4872_CR10","doi-asserted-by":"publisher","first-page":"9164","DOI":"10.1002\/slct.202102273","volume":"6","author":"Z Rahman","year":"2021","unstructured":"Rahman Z, Das SK (2021) Ionic liquids based acid-base indicators for aqueous to the non\u2010aqueous medium: An overview. ChemistrySelect 6(34):9164\u20139174","journal-title":"ChemistrySelect"},{"issue":"10","key":"4872_CR11","doi-asserted-by":"publisher","first-page":"2047","DOI":"10.1080\/01496390600743144","volume":"41","author":"ML Dietz","year":"2006","unstructured":"Dietz ML (2006) Ionic liquids as extraction solvents: where do we stand? Sep Sci Technol 41(10):2047\u20132063","journal-title":"Sep Sci Technol"},{"issue":"1","key":"4872_CR12","first-page":"1","volume":"10","author":"V Tokoyi","year":"2025","unstructured":"Tokoyi V, Kabane B, Deenadayalu N (2025) Should Ionic Liquids also be used for solid ionic compounds: Synthesis and characterization of p-anisidinium-based ionic compounds. Chem Eng Process Techniques 10(1):1\u20135","journal-title":"Chem Eng Process Techniques"},{"issue":"1","key":"4872_CR13","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1039\/B006677J","volume":"37","author":"NV Plechkova","year":"2008","unstructured":"Plechkova NV, Seddon KR (2008) Applications of ionic liquids in the chemical industry. Chem Soc Rev 37(1):123\u2013150","journal-title":"Chem Soc Rev"},{"issue":"10","key":"4872_CR14","doi-asserted-by":"publisher","first-page":"6633","DOI":"10.1021\/acs.chemrev.7b00246","volume":"117","author":"Z Lei","year":"2017","unstructured":"Lei Z et al (2017) Introduction: Ionic Liquids. Chem Rev 117(10):6633\u20136635","journal-title":"Chem Rev"},{"key":"4872_CR15","doi-asserted-by":"crossref","unstructured":"Shamshina JL, Zavgorodnya O, Rogers RD et al (2019) Ionic liquids, in Encyclopedia of aAnalytical science (Third Edition), P. Worsfold, Editors. Academic Press: Oxford. pp. 218\u2013225","DOI":"10.1016\/B978-0-12-409547-2.13931-9"},{"issue":"16","key":"4872_CR16","doi-asserted-by":"publisher","first-page":"2268","DOI":"10.1016\/j.chroma.2009.09.011","volume":"1217","author":"CF Poole","year":"2010","unstructured":"Poole CF, Poole SK (2010) Extraction of organic compounds with room temperature ionic liquids. J Chromatogr A 1217(16):2268\u20132286","journal-title":"J Chromatogr A"},{"issue":"35","key":"4872_CR17","doi-asserted-by":"publisher","first-page":"3587","DOI":"10.1073\/pnas.1405685111","volume":"111","author":"AM Socha","year":"2014","unstructured":"Socha AM et al (2014) Efficient biomass pretreatment using ionic liquids derived from lignin and hemicellulose. Proc Natl Acad Sci U S A 111(35):3587\u20133595","journal-title":"Proc Natl Acad Sci U S A"},{"issue":"1","key":"4872_CR18","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/srep02572","volume":"3","author":"RS Borges","year":"2013","unstructured":"Borges RS et al (2013) Supercapacitor operating at 200 Degrees Celsius. Sci Rep 3(1):1\u20136","journal-title":"Sci Rep"},{"issue":"4","key":"4872_CR19","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3390\/polym12040918","volume":"12","author":"K Karuppasamy","year":"2020","unstructured":"Karuppasamy K et al (2020) Ionic liquid-based electrolytes for energy storage devices: A brief review on their limits and applications. Polymers 12(4):1\u201337","journal-title":"Polymers"},{"issue":"20","key":"4872_CR20","doi-asserted-by":"publisher","first-page":"4201","DOI":"10.1002\/ejoc.201301871","volume":"2014","author":"F D\u2019Anna","year":"2014","unstructured":"D\u2019Anna F, Noto R (2014) Di- and tricationic organic salts: An overview of their properties and applications. Eur J Org Chem 2014(20):4201\u20134223","journal-title":"Eur J Org Chem"},{"key":"4872_CR21","doi-asserted-by":"publisher","first-page":"35","DOI":"10.1016\/j.tourman.2012.12.002","volume":"37","author":"S Lee","year":"2013","unstructured":"Lee S (2013) Cruise operations management: Hospitality perspectives. Tour Manag 37:35","journal-title":"Tour Manag"},{"issue":"18","key":"4872_CR22","doi-asserted-by":"publisher","first-page":"4851","DOI":"10.1021\/ac0345749","volume":"75","author":"JL Anderson","year":"2003","unstructured":"Anderson JL, Armstrong DW (2003) High-stability ionic liquids. a new class of stationary phases for gas chromatography. Anal Chem 75(18):4851\u20134858","journal-title":"Anal Chem"},{"key":"4872_CR23","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1016\/s0022-2836(61)80004-1","volume":"3","author":"LS Lerman","year":"1961","unstructured":"Lerman LS (1961) Structural considerations in the interaction of DNA and acridines. J Mol Biol 3:18\u201330. https:\/\/doi.org\/10.1016\/s0022-2836(61)80004-1","journal-title":"J Mol Biol"},{"key":"4872_CR24","doi-asserted-by":"publisher","first-page":"1051","DOI":"10.3762\/bjoc.14.93","volume":"14","author":"S Bhaduri","year":"2018","unstructured":"Bhaduri S, Ranjan N, Arya DP (2018) An overview of recent advances in duplex DNA recognition by small molecules. Beilstein J Org Chem 14:1051\u20131086. https:\/\/doi.org\/10.3762\/bjoc.14.93","journal-title":"Beilstein J Org Chem"},{"key":"4872_CR25","unstructured":"Guzaev M, Li X, Park C, Leung W-Y, Roberts L (2017) Comparison of nucleic acid gel stains cell permeability, safety, and sensitivity of ethidium bromide alternatives. Biotium, 1\u20134. https:\/\/biotium.com\/wp-content\/uploads\/2017\/02\/Gel-Stains-Comparison.pdf"},{"issue":"8","key":"4872_CR26","doi-asserted-by":"publisher","first-page":"841","DOI":"10.1515\/cclm.2005.141","volume":"43","author":"Q Huang","year":"2005","unstructured":"Huang Q, Fu WL (2005) Comparative analysis of the DNA staining efficiencies of different fluorescent dyes in preparative agarose gel electrophoresis. Clin Chem Lab Med 43(8):841\u2013842. https:\/\/doi.org\/10.1515\/cclm.2005.141","journal-title":"Clin Chem Lab Med"},{"key":"4872_CR27","doi-asserted-by":"publisher","first-page":"93","DOI":"10.3389\/fchem.2020.00093","volume":"8","author":"S de Neto","year":"2020","unstructured":"de Neto S, Moreira-Filho LR, Neves JT, Maidana BJ, Guimar\u00e3es RLBR, Furnham ACR, Andrade N, C.H. and, Silva Jr FP (2020) In silico strategies to support fragment-to-lead optimization in drug discovery. Front Chem 8:93","journal-title":"Front Chem"},{"issue":"5","key":"4872_CR28","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1016\/j.drudis.2019.03.015","volume":"24","author":"LL Ferreira","year":"2019","unstructured":"Ferreira LL, Andricopulo AD (2019) ADMET modeling approaches in drug discovery. Drug Discovery Today 24(5):1157\u20131165","journal-title":"Drug Discovery Today"},{"issue":"11","key":"4872_CR29","doi-asserted-by":"publisher","first-page":"2619","DOI":"10.3390\/pharmaceutics15112619","volume":"15","author":"H Komura","year":"2023","unstructured":"Komura H, Watanabe R, Mizuguchi K (2023) The trends and future prospective of in silico models from the viewpoint of ADME evaluation in drug discovery. Pharmaceutics 15(11):2619","journal-title":"Pharmaceutics"},{"key":"4872_CR30","doi-asserted-by":"publisher","first-page":"102046Ta","DOI":"10.1016\/j.scp.2025.102046","volume":"45","author":"D Zheng","year":"2025","unstructured":"Zheng D, Jiang S, Qin S, An B, Gao L (2025a) Sustainable ionic liquid design for enhanced solubility and safety of moxifen: A computational exploration. Sustain Chem Pharm 45, 102046Ta","journal-title":"Sustain Chem Pharm"},{"issue":"1","key":"4872_CR31","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1007\/s13755-025-00344-8","volume":"13","author":"W Zheng","year":"2025","unstructured":"Zheng W, Li Z, Chen Y, Liao W, Deng L, Zhang H, Lin Y, Peng Y (2025b) GEP-DNN4Mol: automatic chemical molecular design based on deep neural networks and gene expression programming. Health Inf Sci Syst 13(1):31","journal-title":"Health Inf Sci Syst"},{"issue":"1","key":"4872_CR32","doi-asserted-by":"publisher","first-page":"66","DOI":"10.1080\/17435390.2020.1842537","volume":"15","author":"AS Abdelsattar","year":"2021","unstructured":"Abdelsattar AS, Dawoud A, Helal MA (2021) Interaction of nanoparticles with biological macromolecules: a review of molecular docking studies. Nanotoxicology 15(1):66\u201395","journal-title":"Nanotoxicology"},{"issue":"32","key":"4872_CR33","doi-asserted-by":"publisher","first-page":"26244","DOI":"10.1039\/D5TA00267B","volume":"13","author":"C Wang","year":"2025","unstructured":"Wang C, Zhang L, Chen C, Dou K, Zhang J, Li C, Gozin M, Zhao W, He C, Pang S (2025) Sequential construction of stable nitrogen\u2013oxygen compounds using high-throughput quantum mechanical calculations and customized machine learning model. J Mater Chem A 13(32):26244\u201326254","journal-title":"J Mater Chem A"},{"key":"4872_CR34","doi-asserted-by":"crossref","unstructured":"Jia LC, Du PY, Wang ZX, Duan QY, Zhang Y, Hou S, Ma RY, Zhao LH, Nie RP, Jia SL (2026) A computational framework to efficiently screen antioxidants for cross-linked polyethylene insulation. Adv Funct Mater, pe31648","DOI":"10.1002\/adfm.202531648"},{"issue":"6","key":"4872_CR35","doi-asserted-by":"publisher","first-page":"e70021","DOI":"10.1002\/qua.70021","volume":"125","author":"R Maira","year":"2025","unstructured":"Maira R, Khan MS, Maha N, Azam M, Irfan A, Basra MAR (2025a) Theoretical exploration of Co and Ln piroxicam complexes (Ln\u2009=\u2009La and Pr), a quest for efficient and safe therapeutic agents. Int J Quantum Chem 125(6):e70021","journal-title":"Int J Quantum Chem"},{"issue":"9","key":"4872_CR36","doi-asserted-by":"publisher","first-page":"257","DOI":"10.1007\/s00894-025-06483-9","volume":"31","author":"R Maira","year":"2025","unstructured":"Maira R, Azam M, Irfan A, Basra MAR (2025b) A comprehensive DFT study on piroxicam transition metal complexes (Mn, Fe, Co, Ni, and Zn): implications for computational drug design. J Mol Model 31(9):257","journal-title":"J Mol Model"},{"issue":"10","key":"4872_CR37","doi-asserted-by":"publisher","first-page":"622","DOI":"10.1002\/jcc.27273","volume":"45","author":"MS Khan","year":"2024","unstructured":"Khan MS, Maha N, Riaz M, Yasmin T, Irfan A, Basra MAR (2024) Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approach. J Comput Chem 45(10):622\u2013632","journal-title":"J Comput Chem"},{"issue":"19","key":"4872_CR38","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3390\/molecules27196650","volume":"27","author":"R Hassan","year":"2022","unstructured":"Hassan R, Nazir F, Roosh M, Qaisar A, Habib U, Sajini AA, Iqbal M (2022) Synthesis, characterization, biological evaluation, and in silico studies of imidazolium-, pyridinium-, and ammonium-based ionic liquids containing n-butyl side chains. Molecules 27(19):1\u201320. https:\/\/doi.org\/10.3390\/molecules27196650","journal-title":"Molecules"},{"key":"4872_CR39","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.rechem.2025.102711","volume":"18","author":"V Tokoyi","year":"2025","unstructured":"Tokoyi V, Pillay C, Singh MB, Kabane B, Singh P, Sabiu S, Deenadayalu N (2025) Antibacterial properties of surface-active synthesized 1-allyl-3-methylimidazolium based ionic liquids: experimental, molecular docking and DFT calculations. Results Chem 18:1\u201311. https:\/\/doi.org\/10.1016\/j.rechem.2025.102711","journal-title":"Results Chem"},{"key":"4872_CR40","doi-asserted-by":"publisher","unstructured":"Hall AC (2020) A comparison of DNA stains and staining methods for Agarose Gel Electrophoresis. BioRxiv, 1\u201310. https:\/\/doi.org\/10.1101\/568253","DOI":"10.1101\/568253"},{"issue":"9","key":"4872_CR41","doi-asserted-by":"publisher","first-page":"e202405194","DOI":"10.1002\/slct.202405194","volume":"10","author":"R Maira","year":"2025","unstructured":"Maira R, Tahira Y, Irfan A, Azam M, Basra MAR (2025c) Theoretical Exploration of Ternary Tenoxicam-Alanine\u2010Metal Complexes: An Innovative Avenue Toward Potential Drug Design. ChemistrySelect 10(9):e202405194","journal-title":"ChemistrySelect"},{"key":"4872_CR42","doi-asserted-by":"publisher","first-page":"106951","DOI":"10.1016\/j.solidstatesciences.2022.106951","volume":"131","author":"TE Bakare","year":"2022","unstructured":"Bakare TE, Akintemi EO, Ogundare SA, van Zyl WE (2022) The Co3O4\u2013Co3 (PO4) 2 nanocomposite supercapacitor system: Synthesis, electrochemistry, temperature effects, and computational studies. Solid State Sci 131:106951","journal-title":"Solid State Sci"},{"issue":"3","key":"4872_CR43","doi-asserted-by":"publisher","first-page":"675","DOI":"10.4314\/bcse.v37i3.11","volume":"37","author":"TE Van Olalekan","year":"2023","unstructured":"Olalekan TE, Akintemi EO, Van Brecht B, Watkins GM (2023) Synthesis, characterization and DFT studies of Schiff bases of p-Methoxysalicylaldehyde. Bull Chem Soc Ethiop 37(3):675\u2013688","journal-title":"Bull Chem Soc Ethiop"},{"issue":"6","key":"4872_CR44","doi-asserted-by":"publisher","first-page":"1043","DOI":"10.1002\/jat.4768","volume":"45","author":"B Guo","year":"2025","unstructured":"Guo B, He X (2025) The Mechanism of Bisphenol S-Induced Atherosclerosis Elucidated Based on Network Toxicology, Molecular Docking, and Machine Learning. J Appl Toxicol 45(6):1043\u20131055","journal-title":"J Appl Toxicol"},{"key":"4872_CR45","doi-asserted-by":"publisher","first-page":"139359","DOI":"10.1016\/j.molstruc.2024.139359","volume":"1319","author":"AO Oladimeji","year":"2025","unstructured":"Oladimeji AO, Mountessou BYG, Penta P, Babatunde DD, Akintemi EO, Sridar B, Babu KS (2025) Molecular structure, molecular docking, molecular dynamics simulation, and drug likeness evaluation of 3, 7-dihydroxy-1, 2-dimethoxyxanthone for its anticancer activity. J Mol Struct 1319:139359","journal-title":"J Mol Struct"},{"key":"4872_CR46","doi-asserted-by":"publisher","first-page":"134234","DOI":"10.1016\/j.molstruc.2022.134234","volume":"1272","author":"MM Samra","year":"2023","unstructured":"Samra MM, Hafeez H, Azam M, Imran M, Basra MAR (2023) Bi (III) complexes of piroxicam and meloxicam: Synthesis, characterization, antioxidant, anti-inflammatory and DNA cleavage studies. J Mole Struct 1272:134234","journal-title":"J Mole Struct"},{"issue":"6","key":"4872_CR47","doi-asserted-by":"publisher","first-page":"7105","DOI":"10.1007\/s13369-021-06521-7","volume":"47","author":"MM Samra","year":"2022","unstructured":"Samra MM, Sadia A, Azam M, Imran M, Ahmad I, Basra MAR (2022) Synthesis, spectroscopic and biological investigation of a new Ca (II) complex of meloxicam as potential COX-2 inhibitor. Arab J Sci Eng 47(6):7105\u20137122","journal-title":"Arab J Sci Eng"},{"key":"4872_CR48","doi-asserted-by":"crossref","unstructured":"Oladipo SD, Akintemi EO, Kaschula CH, Luckay RC (2025) Anticancer and antibacterial potential of Pd (II) complexes derived from N2O2-donor bidentate Schiff bases: Crystal structural analysis, DFT computational, in vitro and molecular docking investigations. Polyhedron 117825","DOI":"10.1016\/j.poly.2025.117825"},{"issue":"01","key":"4872_CR49","first-page":"1","volume":"01","author":"MK Trivedi","year":"2015","unstructured":"Trivedi MK, Branton A (2015) Physicochemical and spectroscopic characterization of biofield energy treated p-Anisidine. Pharm Anal Chemistry: Open Access 01(01):1\u20138","journal-title":"Pharm Anal Chemistry: Open Access"},{"issue":"22","key":"4872_CR50","doi-asserted-by":"publisher","first-page":"8108","DOI":"10.3390\/app10228108","volume":"10","author":"G Saielli","year":"2020","unstructured":"Saielli G (2020) TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution. Appl Sci 10(22):8108. https:\/\/www.mdpi.com\/2076-3417\/10\/22\/8108","journal-title":"Appl Sci"},{"issue":"45","key":"4872_CR51","doi-asserted-by":"publisher","first-page":"32039","DOI":"10.1039\/d3ra06782c","volume":"13","author":"E Saito","year":"2023","unstructured":"Saito E, Yamakado R, Yasuhara T, Yamaguchi H, Okada S, Yoshida T (2023) Formation of charge-transfer complexes in ionic crystals composed of 1,3-bis(dicyanomethylidene)indan anion and viologens bearing alkyl chains. RSC Adv 13(45):32039\u201332044. https:\/\/doi.org\/10.1039\/d3ra06782c","journal-title":"RSC Adv"},{"key":"4872_CR52","doi-asserted-by":"publisher","unstructured":"Lakowicz JR (2006) Solvent and environmental effects. In: Lakowicz, J. R. ed. Principles of fluorescence spectroscopy. Boston, MA: Springer US, 205\u2013235. Available: https:\/\/doi.org\/10.1007\/978-0-387-46312-4_6 (Accessed 01-01-2026)","DOI":"10.1007\/978-0-387-46312-4_6"},{"issue":"51","key":"4872_CR53","doi-asserted-by":"publisher","first-page":"17128","DOI":"10.1021\/jp1097487","volume":"114","author":"A Marini","year":"2010","unstructured":"Marini A, Mu\u00f1oz-Losa A, Biancardi A, Mennucci B (2010) What is Solvatochromism? J Phys Chem B 114(51):17128\u201317135","journal-title":"J Phys Chem B"},{"issue":"1","key":"4872_CR54","first-page":"1","volume":"10","author":"NK Chaturvedi","year":"2019","unstructured":"Chaturvedi NK, Katoch SS (2019) Effect of various parameters during degradation of toxic p-anisidine by Fenton\u2019s oxidation. Appl Water Sci 10(1):1\u20136","journal-title":"Appl Water Sci"},{"issue":"2","key":"4872_CR55","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3390\/org6020020","volume":"6","author":"T Celestino","year":"2025","unstructured":"Celestino T (2025) Aniline and Beyond: A Multifaceted Case Study for a Bildung-Focused Chemical Education. Organics 6(2):1\u201320","journal-title":"Organics"},{"issue":"12","key":"4872_CR56","doi-asserted-by":"publisher","first-page":"3051","DOI":"10.3390\/molecules23123051","volume":"23","author":"JN Gayton","year":"2018","unstructured":"Gayton JN, Autry S, Fortenberry RC, Hammer NI, Delcamp JH (2018) Counter anion effect on the photophysical properties of emissive indolizine-cyanine dyes in solution and solid state. Molecules 23(12):3051. https:\/\/www.mdpi.com\/1420-3049\/23\/12\/3051","journal-title":"Molecules"},{"issue":"40","key":"4872_CR57","doi-asserted-by":"publisher","first-page":"29569","DOI":"10.1039\/d4ra04606d","volume":"14","author":"S Mall Bishen","year":"2024","unstructured":"Mall Bishen S, Adhikari M, Pokharia S, Mishra H (2024) The effect of polarity and hydrogen bonding on the electronic and vibrational structure of the salicylate anion in acetonitrile and water: implicit and explicit solvation approaches. RSC Adv 14(40):29569\u201329587. https:\/\/doi.org\/10.1039\/d4ra04606d","journal-title":"RSC Adv"},{"issue":"9","key":"4872_CR58","doi-asserted-by":"publisher","first-page":"2221","DOI":"10.1039\/C3AN02291A","volume":"139","author":"B Unnikrishnan","year":"2014","unstructured":"Unnikrishnan B, Wei SC, Chiu WJ, Cang J, Hsu PH, Huang CC (2014) Nitrite ion-induced fluorescence quenching of luminescent BSA-Au25 nanoclusters: mechanism and application. Analyst 139(9):2221\u20132228","journal-title":"Analyst"},{"issue":"5","key":"4872_CR59","doi-asserted-by":"publisher","first-page":"1793","DOI":"10.1021\/cr990029p","volume":"103","author":"P Geerlings","year":"2003","unstructured":"Geerlings P, De Proft F, Langenaeker W (2003) Conceptual density functional theory. Chem Rev 103(5):1793\u20131874","journal-title":"Chem Rev"},{"issue":"3","key":"4872_CR60","doi-asserted-by":"publisher","first-page":"590","DOI":"10.3866\/PKU.WHXB20090332","volume":"25","author":"SB Liu","year":"2009","unstructured":"Liu SB (2009) Conceptual density functional theory and some recent developments. Acta Phys Chim Sin 25(3):590\u2013600","journal-title":"Acta Phys Chim Sin"},{"issue":"1","key":"4872_CR61","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1007\/s00894-016-3175-x","volume":"23","author":"Y Huang","year":"2017","unstructured":"Huang Y, Rong C, Zhang R, Liu S (2017) Evaluating frontier orbital energy and HOMO\/LUMO gap with descriptors from density functional reactivity theory. J Mol Model 23(1):3","journal-title":"J Mol Model"},{"issue":"4","key":"4872_CR62","doi-asserted-by":"publisher","first-page":"470","DOI":"10.1080\/16583655.2018.1473946","volume":"12","author":"M Singh","year":"2018","unstructured":"Singh M, Goyal M, Devlal K (2018) Size and shape effects on the band gap of semiconductor compound nanomaterials. J Taibah Univ Sci 12(4):470\u2013475","journal-title":"J Taibah Univ Sci"},{"issue":"24","key":"4872_CR63","doi-asserted-by":"publisher","first-page":"p16021","DOI":"10.1103\/PhysRevB.56.16021","volume":"56","author":"JP Perdew","year":"1997","unstructured":"Perdew JP, Levy M (1997) Comment on Significance of the highest occupied Kohn-Sham eigenvalue. Phys Rev B 56(24):p16021","journal-title":"Phys Rev B"},{"issue":"20","key":"4872_CR64","doi-asserted-by":"publisher","first-page":"4184","DOI":"10.1021\/jp0225774","volume":"107","author":"CG Zhan","year":"2003","unstructured":"Zhan CG, Nichols JA, Dixon DA (2003) Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density functional theory orbital energies. J Phys Chem A 107(20):4184\u20134195","journal-title":"J Phys Chem A"},{"issue":"7","key":"4872_CR65","doi-asserted-by":"publisher","first-page":"1200","DOI":"10.1021\/jp035951o","volume":"108","author":"P Li","year":"2004","unstructured":"Li P, Bu Y, Ai H (2004) Theoretical determinations of ionization potential and electron affinity of glycinamide using density functional theory. J Phys Chem A 108(7):1200\u20131207","journal-title":"J Phys Chem A"},{"key":"4872_CR66","doi-asserted-by":"publisher","first-page":"p116350","DOI":"10.1016\/j.scriptamat.2024.116350","volume":"255","author":"D Ren","year":"2025","unstructured":"Ren D, Wang C, Wei X, Zhang Y, Han S, Xu W (2025) Harmonizing physical and deep learning modeling: A computationally efficient and interpretable approach for property prediction. Scripta Mater 255:p116350","journal-title":"Scripta Mater"},{"issue":"4","key":"4872_CR67","first-page":"535","volume":"8","author":"TL Yusuf","year":"2023","unstructured":"Yusuf TL, Akintemi EO, Olagboye S, Tolufashe GF (2023) Investigating the biological actions of some Schiff bases using density functional theory study. Phys Sci Reviews 8(4):535\u2013547","journal-title":"Phys Sci Reviews"},{"issue":"5","key":"4872_CR68","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/slct.202304967","volume":"9","author":"AA Adeleke","year":"2024","unstructured":"Adeleke AA, Oladipo SD, Luckay RC, Akintemi EO, Olofinsan KA, Babatunde Onajobi I, Yussuf ST, Ogundare SA, Adeleke OM, Babalola KI (2024) Synthesis and therapeutic potential of selected Schiff bases: in vitro antibacterial, antioxidant, antidiabetic, and computational studies. ChemistrySelect 9(5):1\u201315","journal-title":"ChemistrySelect"},{"issue":"3","key":"4872_CR69","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1080\/10406638.2018.1472108","volume":"40","author":"SK Nasiri","year":"2020","unstructured":"Nasiri SK, Reisi-Vanani A, Hamadanian M (2020) Molecular structure, spectroscopic, local and global reactivity descriptors and NBO analysis of C32H12: A new buckybowl and sub-fullerene structure. Polycycl Arom Comp 40(3):1\u201312","journal-title":"Polycycl Arom Comp"},{"issue":"26","key":"4872_CR70","doi-asserted-by":"publisher","first-page":"7512","DOI":"10.1021\/ja00364a005","volume":"105","author":"RG Parr","year":"1983","unstructured":"Parr RG, Pearson RG (1983) Absolute hardness: companion parameter to absolute electronegativity. J Am Chem Soc 105(26):7512\u20137516","journal-title":"J Am Chem Soc"},{"issue":"21","key":"4872_CR71","doi-asserted-by":"publisher","first-page":"12745","DOI":"10.1039\/D2CP01585D","volume":"24","author":"EJ Baerends","year":"2022","unstructured":"Baerends EJ (2022) Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn\u2013Sham potential, atoms as thermodynamic open systems, and other (mis) conceptions of the density functional theory of electrons in molecules. Phys Chem Chem Phys 24(21):12745\u201312766","journal-title":"Phys Chem Chem Phys"},{"key":"4872_CR72","doi-asserted-by":"publisher","first-page":"108442","DOI":"10.1016\/j.optlastec.2022.108442","volume":"156","author":"C Wang","year":"2022","unstructured":"Wang C, Zhang Z, Jing X, Yang Z, Xu W (2022) Optimization of multistage femtosecond laser drilling process using machine learning coupled with molecular dynamics. Opt Laser Technol 156:108442","journal-title":"Opt Laser Technol"},{"issue":"2022","key":"4872_CR73","first-page":"1","volume":"1210","author":"EOO Akintemi","year":"2022","unstructured":"Akintemi EOO, Govender KKK, Singh T (2022) A DFT study of the chemical reactivity properties, spectroscopy and bioactivity scores of bioactive flavonols. Comput Theoretical Chem 1210(2022):1\u201312","journal-title":"Comput Theoretical Chem"},{"issue":"53","key":"4872_CR74","doi-asserted-by":"publisher","first-page":"6660","DOI":"10.1039\/c2cc32652c","volume":"48","author":"I Katsounaros","year":"2012","unstructured":"Katsounaros I, Mayrhofer KJ (2012) The influence of non-covalent interactions on the hydrogen peroxide electrochemistry on platinum in alkaline electrolytes. Chem Commun 48(53):6660\u20136662","journal-title":"Chem Commun"},{"issue":"07","key":"4872_CR75","doi-asserted-by":"publisher","first-page":"845","DOI":"10.1142\/S2737416523500448","volume":"22","author":"MD Olawale","year":"2023","unstructured":"Olawale MD, Akintemi EO, Ojo ND, Isaac AY, Su H, Obaleye JA (2023) Synthesis, characterization, density functional theory, monte carlo, and molecular dynamics simulations of [ni (ii)(tpy) 2] metal organic framework and Congo red dye application. J Comput Biophys Chem 22(07):845\u2013862","journal-title":"J Comput Biophys Chem"},{"issue":"5","key":"4872_CR76","doi-asserted-by":"publisher","first-page":"411","DOI":"10.1080\/1062936X.2024.2352729","volume":"35","author":"VF Salau","year":"2024","unstructured":"Salau VF, Erukainure OL, Aljoundi A, Akintemi EO, Elamin G, Odewole OA (2024) Exploring the inhibitory action of betulinic acid on key digestive enzymes linked to diabetes via in vitro and computational models: approaches to anti-diabetic mechanisms. SAR QSAR Environ Res 35(5):411\u2013432","journal-title":"SAR QSAR Environ Res"},{"key":"4872_CR77","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.molstruc.2023.135185","volume":"1282","author":"BYG Mountessou","year":"2023","unstructured":"Mountessou BYG, Mbobda ASW, Stammler HG, Akintemi EO, Mbah MB, Happi GM, Kouam SF, Lenta BN, Sewald N, Singh T, Mbouombouo IN (2023) Crystal structure, spectroscopic analysis, electronic properties and molecular docking study of costunolide for inhibitor capacity against Onchocerca volvulus main protease. J Mol Struct 1282:1\u201312","journal-title":"J Mol Struct"},{"key":"4872_CR78","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.molliq.2023.122845","volume":"389","author":"TL Yusuf","year":"2023","unstructured":"Yusuf TL, Waziri I, Olofinsan KA, Akintemi EO, Hosten EC, Muller AJ (2023) Evaluating the in vitro antidiabetic, antibacterial and antioxidant properties of copper (II) Schiff base complexes: An experimental and computational studies. J Mol Liq 389:1\u201316","journal-title":"J Mol Liq"},{"issue":"11","key":"4872_CR79","doi-asserted-by":"publisher","first-page":"S83","DOI":"10.1016\/S1359-6446(02)02288-2","volume":"7","author":"D Butina","year":"2002","unstructured":"Butina D, Segall MD, Frankcombe K (2002) Predicting ADME properties in silico: methods and models. Drug Discovery Today 7(11):S83\u2013S88","journal-title":"Drug Discovery Today"},{"issue":"1","key":"4872_CR80","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/srep42717","volume":"7","author":"A Daina","year":"2017","unstructured":"Daina A, Michielin O, Zoete V (2017) SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 7(1):1\u201313","journal-title":"Sci Rep"},{"issue":"1\u20133","key":"4872_CR81","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","volume":"23","author":"CA Lipinski","year":"1997","unstructured":"Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (1997) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 23(1\u20133):3\u201325","journal-title":"Adv Drug Deliv Rev"},{"key":"4872_CR82","doi-asserted-by":"publisher","first-page":"4","DOI":"10.1016\/j.addr.2012.09.019","volume":"64","author":"CA Lipinski","year":"2012","unstructured":"Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (2012) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 64:4\u201317","journal-title":"Adv Drug Deliv Rev"},{"issue":"20","key":"4872_CR83","doi-asserted-by":"publisher","first-page":"3714","DOI":"10.1021\/jm000942e","volume":"43","author":"P Ertl","year":"2000","unstructured":"Ertl P, Rohde B, Selzer P (2000) Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. J Med Chem 43(20):3714\u20133717","journal-title":"J Med Chem"},{"issue":"12","key":"4872_CR84","doi-asserted-by":"publisher","first-page":"2615","DOI":"10.1021\/jm020017n","volume":"45","author":"DF Veber","year":"2002","unstructured":"Veber DF, Johnson SR, Cheng HY, Smith BR, Ward KW, Kopple KD (2002) Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem 45(12):2615\u20132623","journal-title":"J Med Chem"},{"key":"4872_CR85","doi-asserted-by":"publisher","first-page":"p548","DOI":"10.55549\/epstem.1374930","volume":"23","author":"N Guechtoul\u0131","year":"2023","unstructured":"Guechtoul\u0131 N, K\u0131chou N, Bouzaheur A, Adjal C (2023) DFT Study of a Schiff base ligand and its nickel and copper complexes: structure, vibration, chemical reactivity and in Silico Biological. Eurasia Proc Sci Technol Eng Math 23:p548\u2013p555","journal-title":"Eurasia Proc Sci Technol Eng Math"},{"key":"4872_CR86","doi-asserted-by":"publisher","first-page":"01","DOI":"10.62368\/pn.vi.18","volume":"02","author":"H Sardar","year":"2023","unstructured":"Sardar H (2023) Drug like potential of Daidzein using SwissADME prediction: In Silico Approaches. Phytonutrients 02:01\u201308","journal-title":"Phytonutrients"},{"issue":"10","key":"4872_CR87","doi-asserted-by":"publisher","first-page":"9443","DOI":"10.1080\/10406638.2022.2164018","volume":"43","author":"S Sukumaran","year":"2023","unstructured":"Sukumaran S, Zochedh A, Viswanathan TM, Sultan AB, Kathiresan T (2023) Theoretical investigation of 5-fluorouracil and tamoxifen complex\u2013structural, spectrum, DFT, ADMET and docking simulation. Polycycl Aromat Compd 43(10):9443\u20139460","journal-title":"Polycycl Aromat Compd"},{"key":"4872_CR88","doi-asserted-by":"crossref","unstructured":"Morris GM, Lim-Wilby M (2008) Molecular docking. Molecular modeling of proteins. Humana, Totowa, NJ, pp 365\u2013382","DOI":"10.1007\/978-1-59745-177-2_19"}],"container-title":["Journal of Fluorescence"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10895-026-04872-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10895-026-04872-8","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10895-026-04872-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T12:02:36Z","timestamp":1787054556000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10895-026-04872-8"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,21]]},"references-count":88,"journal-issue":{"issue":"7","published-online":{"date-parts":[[2026,7]]}},"alternative-id":["4872"],"URL":"https:\/\/doi.org\/10.1007\/s10895-026-04872-8","relation":{},"ISSN":["1573-4994"],"issn-type":[{"value":"1573-4994","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,21]]},"assertion":[{"value":"4 March 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"10 July 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"21 July 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Declarations"}}]}}