{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,10]],"date-time":"2026-07-10T15:35:56Z","timestamp":1783697756416,"version":"3.55.0"},"reference-count":57,"publisher":"Springer Science and Business Media LLC","issue":"10","license":[{"start":{"date-parts":[[2024,9,17]],"date-time":"2024-09-17T00:00:00Z","timestamp":1726531200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2024,9,17]],"date-time":"2024-09-17T00:00:00Z","timestamp":1726531200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"funder":[{"name":"South African National Research Foundation","award":["108960"],"award-info":[{"award-number":["108960"]}]},{"DOI":"10.13039\/501100004765","name":"University of the Free State","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100004765","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2024,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:sec>\n                    <jats:title>Context<\/jats:title>\n                    <jats:p>\n                      The DFT-calculated ultraviolet\/visible properties of 11 different Cu(\u03b2-diketonato)\n                      <jats:sub>2<\/jats:sub>\n                      complexes are presented. The selected \u03b2-diketonato ligands on the Cu complex contain none, one or two aromatic rings. The experimentally measured absorbance maxima range of the ultraviolet\/visible is observed at 295\u2013390\u00a0nm, and the calculated range is 302\u2013425\u00a0nm, for the 11 complexes in this study. More aromatic rings on the ligand lead to bathochromic shifts of the experimentally measured absorbance maxima from the ultraviolet towards the visible region. Absorbance maxima of the Cu(\u03b2-diketonato)\n                      <jats:sub>2<\/jats:sub>\n                      complexes with no aromatic rings on the ligand are found to be predominantly ligand-to-metal charge transfer excitations, whereas introducing one or two aromatic rings shifts the excitations to predominantly ligand-to-ligand charge transfer.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>DFT calculations were conducted on the neutral molecules with multiplicity 2, using the PBEh1PBE functional and the aug-cc-pVDZ basis set as implemented in the Gaussian 16 package. The selected solvent was acetonitrile, the solvent in which most of the experimental UV\/Vis are reported. The molecules were all optimized in the solvent phase, using the IEFPCM. The initial coordinates for the compounds were generated using Chemcraft.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Highlights<\/jats:title>\n                    <jats:p>\n                      TDDFT of 11 different Cu(\u03b2-diketonato)\n                      <jats:sub>2<\/jats:sub>\n                      complexes follow the experimental trend.\n                    <\/jats:p>\n                    <jats:p>Aromatic rings on the ligand lead to Bathochromic shifts of UV\/Visible spectra.<\/jats:p>\n                    <jats:p>No aromatic rings on the ligand lead to ligand-to-metal charge transfer excitations.<\/jats:p>\n                    <jats:p>Aromatic rings on the ligand lead to ligand-to-ligand charge transfer excitations.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Graphical abstract<\/jats:title>\n                    <jats:p>\n                      Bathochromic shifts in eco-friendly Cu(\u03b2-diketonato)\n                      <jats:sub>2<\/jats:sub>\n                      .\n                    <\/jats:p>\n                  <\/jats:sec>","DOI":"10.1007\/s00894-024-06138-1","type":"journal-article","created":{"date-parts":[[2024,9,18]],"date-time":"2024-09-18T09:07:19Z","timestamp":1726650439000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Cu(\u03b2-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region"],"prefix":"10.1007","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8104-7684","authenticated-orcid":false,"given":"Marrigje M.","family":"Conradie","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2024,9,17]]},"reference":[{"key":"6138_CR1","doi-asserted-by":"publisher","unstructured":"Wang J, Azam W (2024) Natural resource scarcity, fossil fuel energy consumption, and total greenhouse gas emissions in top emitting countries. Geosci Front 15. https:\/\/doi.org\/10.1016\/j.gsf.2023.101757","DOI":"10.1016\/j.gsf.2023.101757"},{"issue":"5","key":"6138_CR2","doi-asserted-by":"publisher","first-page":"1165","DOI":"10.3390\/ma17051165","volume":"17","author":"A Mach\u00edn","year":"2024","unstructured":"Mach\u00edn A, M\u00e1rquez F (2024) Advancements in photovoltaic cell materials: silicon, organic, and perovskite solar cells. Materials 17(5):1165","journal-title":"Materials"},{"key":"6138_CR3","doi-asserted-by":"publisher","first-page":"737","DOI":"10.1038\/353737a0","volume":"353","author":"B O\u2019Regan","year":"1991","unstructured":"O\u2019Regan B, Gr\u00e4tzel M (1991) A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films. Nature 353:737\u2013740. https:\/\/doi.org\/10.1038\/353737a0","journal-title":"Nature"},{"key":"6138_CR4","doi-asserted-by":"publisher","first-page":"155","DOI":"10.1016\/j.mattod.2014.09.001","volume":"18","author":"M Ye","year":"2015","unstructured":"Ye M, Wen X, Wang M et al (2015) Recent advances in dye-sensitized solar cells: from photoanodes, sensitizers and electrolytes to counter electrodes. Mater Today 18:155\u2013162","journal-title":"Mater Today"},{"issue":"8","key":"6138_CR5","doi-asserted-by":"publisher","first-page":"3188","DOI":"10.1002\/ese3.1815","volume":"12","author":"BK Korir","year":"2024","unstructured":"Korir BK, Kibet JK, Ngari SM (2024) A review on the current status of dye-sensitized solar cells: Toward\u00a0sustainable energy. Energy Sci Eng 12(8):3188","journal-title":"Energy Sci Eng"},{"key":"6138_CR6","doi-asserted-by":"publisher","first-page":"100282","DOI":"10.1016\/j.nexus.2024.100282","volume":"13","author":"J Conradie","year":"2024","unstructured":"Conradie J (2024) Effective dyes for DSSCs\u2013Important experimental and calculated parameters. Energy Nexus 13:100282. https:\/\/doi.org\/10.1016\/j.nexus.2024.100282","journal-title":"Energy Nexus"},{"key":"6138_CR7","doi-asserted-by":"publisher","first-page":"107182","DOI":"10.1016\/j.elecom.2021.107182","volume":"134","author":"J Conradie","year":"2022","unstructured":"Conradie J (2022) Polypyridyl copper complexes as dye sensitizer and redox mediator for dye-sensitized solar cells. Electrochem Commun 134:107182. https:\/\/doi.org\/10.1016\/j.elecom.2021.107182","journal-title":"Electrochem Commun"},{"key":"6138_CR8","doi-asserted-by":"publisher","unstructured":"Xu Z, Lu X, Li Y, Wei S (2020) Theoretical analysis on heteroleptic Cu(I)-based complexes for dye-sensitized solar cells: effect of anchors on electronic structure, spectrum, excitation, and intramolecular and interfacial electron transfer. Molecules 25:3681. https:\/\/doi.org\/10.3390\/molecules25163681","DOI":"10.3390\/molecules25163681"},{"key":"6138_CR9","doi-asserted-by":"publisher","first-page":"1649","DOI":"10.1039\/DT9940001649","volume":"11","author":"N Alonso-Vante","year":"1994","unstructured":"Alonso-Vante N, Nierengarten JF, Sauvage JP (1994) Spectral sensitization of large-band-gap semiconductors (thin films and ceramics) by a carboxylated bis(1,10-phenanthroline)copper(I) complex. J Chem Soc Dalton Trans 11:1649\u20131654. https:\/\/doi.org\/10.1039\/DT9940001649","journal-title":"J Chem Soc Dalton Trans"},{"key":"6138_CR10","doi-asserted-by":"publisher","unstructured":"Sakaki S, Kuroki T, Hamada T (2002) Synthesis of a new copper(I) complex [Cu(tmdcbpy)2]+ (tmdcbpy = 4,4\u2032,6,6\u2032-tetramethyl-2,2\u2032-bipyridine-5,5\u2032- dicarboxylic acid) and its application to solar cells. J ChemSoc Dalton Trans 840\u2013842. https:\/\/doi.org\/10.1039\/b109518h","DOI":"10.1039\/b109518h"},{"key":"6138_CR11","doi-asserted-by":"publisher","unstructured":"Bessho T, Constable EC, Graetzel M et al (2008) An element of surprise - efficient copper-functionalized dye-sensitized solar cells. ChemCommun 3717\u20133719. https:\/\/doi.org\/10.1039\/b808491b","DOI":"10.1039\/b808491b"},{"key":"6138_CR12","doi-asserted-by":"publisher","unstructured":"Constable EC, Redondo AH, Housecroft CE et al (2009) Copper(i) complexes of 6,6\u2032-disubstituted 2,2\u2032-bipyridine dicarboxylic acids: new complexes for incorporation into copper-based dye sensitized solar cells (DSCs). Dalton Trans 6634\u20136644.https:\/\/doi.org\/10.1039\/b901346f","DOI":"10.1039\/b901346f"},{"key":"6138_CR13","doi-asserted-by":"publisher","first-page":"3585","DOI":"10.1039\/b925623g","volume":"39","author":"B Bozic-Weber","year":"2010","unstructured":"Bozic-Weber B, Constable EC, Housecroft CE et al (2010) Sticky complexes: carboxylic acid-functionalized N-phenylpyridin-2- ylmethanimine ligands as anchoring domains for copper and ruthenium dye-sensitized solar cells. Dalton Trans 39:3585\u20133594. https:\/\/doi.org\/10.1039\/b925623g","journal-title":"Dalton Trans"},{"key":"6138_CR14","doi-asserted-by":"publisher","first-page":"12293","DOI":"10.1039\/c3dt51416a","volume":"42","author":"B Bozic-Weber","year":"2013","unstructured":"Bozic-Weber B, Brauchli SY, Constable EC et al (2013) Improving the photoresponse of copper(i) dyes in dye-sensitized solar cells by tuning ancillary and anchoring ligand modules. Dalton Trans 42:12293\u201312308. https:\/\/doi.org\/10.1039\/c3dt51416a","journal-title":"Dalton Trans"},{"key":"6138_CR15","doi-asserted-by":"publisher","first-page":"9944","DOI":"10.1039\/c4ta01755b","volume":"2","author":"M Sandroni","year":"2014","unstructured":"Sandroni M, Favereau L, Planchat A et al (2014) Heteroleptic copper(I)-polypyridine complexes as efficient sensitizers for dye sensitized solar cells. J Mater Chem A Mater 2:9944\u20139947. https:\/\/doi.org\/10.1039\/c4ta01755b","journal-title":"J Mater Chem A Mater"},{"key":"6138_CR16","doi-asserted-by":"publisher","unstructured":"Conradie J (2022) DFT Study of bis(1,10-phenanthroline)copper complexes: molecular and electronic structure, redox and spectroscopic properties and application to solar cells. Electrochim Acta 140276. https:\/\/doi.org\/10.1016\/j.electacta.2022.140276","DOI":"10.1016\/j.electacta.2022.140276"},{"key":"6138_CR17","doi-asserted-by":"publisher","first-page":"3313","DOI":"10.1063\/1.476928","volume":"109","author":"M Ernzerhof","year":"1998","unstructured":"Ernzerhof M, Perdew JP (1998) Generalized gradient approximation to the angle- and system-averaged exchange hole. J Chem Phys 109:3313\u20133320. https:\/\/doi.org\/10.1063\/1.476928","journal-title":"J Chem Phys"},{"key":"6138_CR18","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","author":"RA Kendall","year":"1992","unstructured":"Kendall RA, Dunning TH, Harrison RJ (1992) Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J Chem Phys 96:6796\u20136806. https:\/\/doi.org\/10.1063\/1.462569","journal-title":"J Chem Phys"},{"key":"6138_CR19","doi-asserted-by":"publisher","first-page":"1358","DOI":"10.1063\/1.464303","volume":"98","author":"DE Woon","year":"1993","unstructured":"Woon DE, Dunning TH (1993) Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. J Chem Phys 98:1358\u20131371. https:\/\/doi.org\/10.1063\/1.464303","journal-title":"J Chem Phys"},{"key":"6138_CR20","unstructured":"Frisch MJ, Trucks GW, Schlegel HB et al (2016) Gaussian 16 Revision B.01"},{"key":"6138_CR21","doi-asserted-by":"publisher","first-page":"76","DOI":"10.1016\/j.jelechem.2019.02.011","volume":"837","author":"E Chiyindiko","year":"2019","unstructured":"Chiyindiko E, Conradie J (2019) Redox behaviour of bis(\u03b2-diketonato)copper(II) complexes. J Electroanal Chem 837:76\u201385. https:\/\/doi.org\/10.1016\/j.jelechem.2019.02.011","journal-title":"J Electroanal Chem"},{"key":"6138_CR22","doi-asserted-by":"publisher","first-page":"115290","DOI":"10.1016\/j.poly.2021.115290","volume":"205","author":"NGS Mateyise","year":"2021","unstructured":"Mateyise NGS, Ghosh S, Gryzenhout M et al (2021) Synthesis, characterization, DFT and biological activity of oligothiophene \u03b2-diketone and Cu-complexes. Polyhedron 205:115290. https:\/\/doi.org\/10.1016\/j.poly.2021.115290","journal-title":"Polyhedron"},{"key":"6138_CR23","doi-asserted-by":"publisher","first-page":"108459","DOI":"10.1016\/j.jmgm.2023.108459","volume":"121","author":"J Conradie","year":"2023","unstructured":"Conradie J (2023) DFT study of UV\u2013vis-properties of thiophene-containing Cu(\u03b2-diketonato)2 \u2013 application for DSSC. J Mol Graph Model 121:108459. https:\/\/doi.org\/10.1016\/j.jmgm.2023.108459","journal-title":"J Mol Graph Model"},{"key":"6138_CR24","doi-asserted-by":"publisher","first-page":"6378","DOI":"10.1021\/jp810292n","volume":"113","author":"AV Marenich","year":"2009","unstructured":"Marenich AV, Cramer CJ, Truhlar DG (2009) Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. J Phys Chem B 113:6378\u20136396. https:\/\/doi.org\/10.1021\/jp810292n","journal-title":"J Phys Chem B"},{"key":"6138_CR25","doi-asserted-by":"publisher","first-page":"6174","DOI":"10.1039\/C5CP00288E","volume":"17","author":"RE Skyner","year":"2015","unstructured":"Skyner RE, Mcdonagh JL, Groom CR, Van MT (2015) A review of methods for the calculation of solution free energies and the modelling of systems in solution. Phys Chem Chem Phys 17:6174\u20136191. https:\/\/doi.org\/10.1039\/C5CP00288E","journal-title":"Phys Chem Chem Phys"},{"key":"6138_CR26","unstructured":"Chemcraft - graphical software for visualization of quantum chemistry computations. http:\/\/www.chemcraftprog.com\/"},{"key":"6138_CR27","doi-asserted-by":"publisher","first-page":"914","DOI":"10.3390\/nano10050914","volume":"10","author":"MAM Rashid","year":"2020","unstructured":"Rashid MAM, Hayati D, Kwak K, Hong J (2020) Theoretical investigation of azobenzene-based photochromic dyes for dye-sensitized solar cells. Nanomaterials 10:914. https:\/\/doi.org\/10.3390\/nano10050914","journal-title":"Nanomaterials"},{"key":"6138_CR28","doi-asserted-by":"publisher","unstructured":"Abdellah IM, Eletmany MR, El-Shafei A (2023) Exploring the impact of electron acceptor tuning in D-\u03c0-A\u2032-\u03c0-A photosensitizers on the photovoltaic performance of acridine-based DSSCs: a DFT\/TDDFT perspective. Mater Today Commun 35.https:\/\/doi.org\/10.1016\/j.mtcomm.2023.106170","DOI":"10.1016\/j.mtcomm.2023.106170"},{"key":"6138_CR29","doi-asserted-by":"publisher","first-page":"232","DOI":"10.1016\/j.saa.2014.04.164","volume":"132","author":"A Fitri","year":"2014","unstructured":"Fitri A, Benjelloun AT, Benzakour M et al (2014) Theoretical design of thiazolothiazole-based organic dyes with different electron donors for dye-sensitized solar cells. Spectrochim Acta A Mol Biomol Spectrosc 132:232\u2013238. https:\/\/doi.org\/10.1016\/j.saa.2014.04.164","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"},{"key":"6138_CR30","doi-asserted-by":"publisher","first-page":"646","DOI":"10.1016\/j.saa.2014.01.052","volume":"124","author":"A Fitri","year":"2014","unstructured":"Fitri A, Benjelloun AT, Benzakour M et al (2014) Theoretical investigation of new thiazolothiazole-based D-\u03c0-A organic dyes for efficient dye-sensitized solar cell. Spectrochim Acta A Mol Biomol Spectrosc 124:646\u2013654. https:\/\/doi.org\/10.1016\/j.saa.2014.01.052","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"},{"key":"6138_CR31","doi-asserted-by":"publisher","first-page":"1143","DOI":"10.1007\/s10825-018-1189-6","volume":"17","author":"M Lakshmanakumar","year":"2018","unstructured":"Lakshmanakumar M, Sriram S, Balamurugan D (2018) Performance analysis of TiO2 -flavylium compound-based dye-sensitized solar cell (DSSC): a DFT\u2013TDDFT approach. J Comput Electron 17:1143\u20131152. https:\/\/doi.org\/10.1007\/s10825-018-1189-6","journal-title":"J Comput Electron"},{"key":"6138_CR32","doi-asserted-by":"publisher","first-page":"272","DOI":"10.1016\/j.saa.2019.01.002","volume":"212","author":"Z Xu","year":"2019","unstructured":"Xu Z, Li Y, Zhang W et al (2019) DFT\/TD-DFT study of novel T shaped phenothiazine-based organic dyes for dye-sensitized solar cells applications. Spectrochim Acta A Mol Biomol Spectrosc 212:272\u2013280. https:\/\/doi.org\/10.1016\/j.saa.2019.01.002","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"},{"key":"6138_CR33","doi-asserted-by":"publisher","first-page":"3753","DOI":"10.1021\/jp111325y","volume":"115","author":"X Lu","year":"2011","unstructured":"Lu X, Wei S, Wu CML et al (2011) Can polypyridyl Cu(I)-based complexes provide promising sensitizers for dye-sensitized solar cells? A theoretical insight into Cu(I) versus Ru(II) sensitizers. J Phys Chem C 115:3753\u20133761. https:\/\/doi.org\/10.1021\/jp111325y","journal-title":"J Phys Chem C"},{"key":"6138_CR34","doi-asserted-by":"publisher","first-page":"1361","DOI":"10.1166\/sam.2015.2052","volume":"7","author":"S Wei","year":"2015","unstructured":"Wei S, Shi X, Lu X et al (2015) Cu(I)-based sensitizers featuring 6,6\u2019-dimethyl-4,4\u2019-dicarboxylate-2,2\u2019-bipyridine with functionalized 2,9-dimethyl-1,10-phenanthroline ligands: a structural, electronic and spectral investigation. Sci Adv Mater 7:1361\u20131367. https:\/\/doi.org\/10.1166\/sam.2015.2052","journal-title":"Sci Adv Mater"},{"key":"6138_CR35","doi-asserted-by":"publisher","first-page":"142","DOI":"10.1016\/j.orgel.2015.12.004","volume":"29","author":"S Wei","year":"2016","unstructured":"Wei S, Shao Y, Shi X et al (2016) Heteroleptic Cu(I) complexes integrating functionalized chromophores for dye-sensitized solar cells: an in-depth analysis of electronic structure, spectrum, excitation, and intramolecular electron transfer. Org Electron 29:142\u2013150. https:\/\/doi.org\/10.1016\/j.orgel.2015.12.004","journal-title":"Org Electron"},{"key":"6138_CR36","doi-asserted-by":"publisher","unstructured":"Khalid M, Hussain R, Hussain A et al (2019) Electron donor and acceptor influence on the nonlinear optical response of diacetylene-functionalized organic materials (DFOMs): density functional theory calculations. Molecules 24.https:\/\/doi.org\/10.3390\/molecules24112096","DOI":"10.3390\/molecules24112096"},{"key":"6138_CR37","doi-asserted-by":"crossref","unstructured":"Saminadayar K, Tatarenko S, Kheng K et al (2001) Growth and doping of Te-based II\u2013VI layers and quantum structures by molecular beam epitaxy. In: Handbook of advanced electronic and photonic materials and devices. Elsevier. pp 1\u201380","DOI":"10.1016\/B978-012513745-4\/50013-5"},{"key":"6138_CR38","doi-asserted-by":"publisher","first-page":"113904","DOI":"10.1016\/j.comptc.2022.113904","volume":"1217","author":"M Waqas","year":"2022","unstructured":"Waqas M, Hadia NMA, Hessien MM et al (2022) Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: a computational approach. Comput Theor Chem 1217:113904. https:\/\/doi.org\/10.1016\/j.comptc.2022.113904","journal-title":"Comput Theor Chem"},{"key":"6138_CR39","doi-asserted-by":"publisher","first-page":"140026","DOI":"10.1016\/j.cplett.2022.140026","volume":"806","author":"S Sabir","year":"2022","unstructured":"Sabir S, Hadia NMA, Iqbal J et al (2022) DFT molecular modeling of A2-D-A1-D-A2 type DF-PCIC based small molecules acceptors for organic photovoltaic cells. Chem Phys Lett 806:140026. https:\/\/doi.org\/10.1016\/j.cplett.2022.140026","journal-title":"Chem Phys Lett"},{"key":"6138_CR40","doi-asserted-by":"publisher","first-page":"123714","DOI":"10.1016\/j.jssc.2022.123714","volume":"317","author":"MI Khan","year":"2023","unstructured":"Khan MI, Hadia NMA, Iqbal J et al (2023) Novel A-\u03c0-D-\u03c0-A-type non-fullerene acceptors for solution-processed organic photovoltaic cells: a DFT study. J Solid State Chem 317:123714. https:\/\/doi.org\/10.1016\/j.jssc.2022.123714","journal-title":"J Solid State Chem"},{"key":"6138_CR41","doi-asserted-by":"publisher","first-page":"393","DOI":"10.1163\/156856701104202255","volume":"27","author":"JB Asbury","year":"2001","unstructured":"Asbury JB, Wang Y-Q, Hao E et al (2001) Evidences of hot excited state electron injection from sensitizer molecules to TiO2 nanocrystalline thin films. Res Chem Intermed 27:393\u2013406. https:\/\/doi.org\/10.1163\/156856701104202255","journal-title":"Res Chem Intermed"},{"key":"6138_CR42","doi-asserted-by":"publisher","first-page":"2053","DOI":"10.1021\/jp993187t","volume":"104","author":"D Cahen","year":"2000","unstructured":"Cahen D, Hodes G, Gr\u00e4tzel M et al (2000) Nature of photovoltaic action in dye-sensitized solar cells. J Phys Chem B 104:2053\u20132059. https:\/\/doi.org\/10.1021\/jp993187t","journal-title":"J Phys Chem B"},{"key":"6138_CR43","doi-asserted-by":"publisher","unstructured":"Chiyindiko E, Malan FP, Langner EHG, Conradie J (2019) Conformational study of [Cu(CF3COCHCO(C4H3X))2] (X = O or S), a combined experimental and DFT study. J MolStruct 1198. https:\/\/doi.org\/10.1016\/j.molstruc.2019.126916","DOI":"10.1016\/j.molstruc.2019.126916"},{"key":"6138_CR44","doi-asserted-by":"publisher","first-page":"277","DOI":"10.1016\/j.poly.2016.12.003","volume":"123","author":"J Oyarce","year":"2017","unstructured":"Oyarce J, Hern\u00e1ndez L, Ahumada G et al (2017) Thiophene-containing \u03b2-diketonate complex of copper(II): X-ray crystal structure and electropolymerization. Polyhedron 123:277\u2013284. https:\/\/doi.org\/10.1016\/j.poly.2016.12.003","journal-title":"Polyhedron"},{"key":"6138_CR45","doi-asserted-by":"publisher","first-page":"531","DOI":"10.1016\/j.molstruc.2017.09.018","volume":"1150","author":"G Ahumada","year":"2017","unstructured":"Ahumada G, Fuentealba M, Roisnel T et al (2017) Spectroscopic, structural, electrochemical and computational studies of some new 2-thienyl-containing \u03b2-diketonate complexes of cobalt(II), nickel(II) and copper(II). J Mol Struct 1150:531\u2013539. https:\/\/doi.org\/10.1016\/j.molstruc.2017.09.018","journal-title":"J Mol Struct"},{"key":"6138_CR46","doi-asserted-by":"publisher","first-page":"3772","DOI":"10.1021\/jp310504n","volume":"117","author":"J Feng","year":"2013","unstructured":"Feng J, Jiao Y, Ma W et al (2013) First principles design of dye molecules with ullazine donor for dye sensitized solar cells. J Phys Chem C 117:3772\u20133778. https:\/\/doi.org\/10.1021\/jp310504n","journal-title":"J Phys Chem C"},{"key":"6138_CR47","doi-asserted-by":"publisher","first-page":"9782","DOI":"10.1021\/acs.jpcc.5b03667","volume":"119","author":"M Li","year":"2015","unstructured":"Li M, Kou L, Diao L et al (2015) Theoretical study of WS-9-based organic sensitizers for unusual Vis\/NIR absorption and highly efficient dye-sensitized solar cells. J Phys Chem C 119:9782\u20139790. https:\/\/doi.org\/10.1021\/acs.jpcc.5b03667","journal-title":"J Phys Chem C"},{"key":"6138_CR48","doi-asserted-by":"publisher","first-page":"39821","DOI":"10.1039\/c5ra05164a","volume":"5","author":"LL Sun","year":"2015","unstructured":"Sun LL, Zhang T, Wang J et al (2015) Exploring the influence of electron donating\/withdrawing groups on hexamolybdate-based derivatives for efficient p-type dye-sensitized solar cells (DSSCs). RSC Adv 5:39821\u201339827. https:\/\/doi.org\/10.1039\/c5ra05164a","journal-title":"RSC Adv"},{"key":"6138_CR49","doi-asserted-by":"publisher","first-page":"1063","DOI":"10.1021\/ar900275b","volume":"43","author":"F Odobel","year":"2010","unstructured":"Odobel F, Le Pleux L, Pellegrin Y, Blart E (2010) New photovoltaic devices based on the sensitization of p-type semiconductors: challenges and opportunities. Acc Chem Res 43:1063\u20131071. https:\/\/doi.org\/10.1021\/ar900275b","journal-title":"Acc Chem Res"},{"key":"6138_CR50","doi-asserted-by":"publisher","first-page":"20200","DOI":"10.1039\/c4ra02204a","volume":"4","author":"J-H Luo","year":"2014","unstructured":"Luo J-H, Li Q-S, Yang L-N et al (2014) Theoretical design of porphyrazine derivatives as promising sensitizers for dye-sensitized solar cells. RSC Adv 4:20200. https:\/\/doi.org\/10.1039\/c4ra02204a","journal-title":"RSC Adv"},{"key":"6138_CR51","doi-asserted-by":"publisher","first-page":"3103","DOI":"10.1021\/nn900756s","volume":"3","author":"C-Y Chen","year":"2009","unstructured":"Chen C-Y, Wang M, Li J-Y et al (2009) Highly efficient light-harvesting ruthenium sensitizer for thin-film dye-sensitized solar cells. ACS Nano 3:3103\u20133109. https:\/\/doi.org\/10.1021\/nn900756s","journal-title":"ACS Nano"},{"key":"6138_CR52","doi-asserted-by":"publisher","first-page":"1819","DOI":"10.1021\/ar900138m","volume":"42","author":"G Boschloo","year":"2009","unstructured":"Boschloo G, Hagfeldt A (2009) Characteristics of the iodide\/triiodide redox mediator in dye-sensitized solar cells. Acc Chem Res 42:1819\u20131826. https:\/\/doi.org\/10.1021\/ar900138m","journal-title":"Acc Chem Res"},{"key":"6138_CR53","doi-asserted-by":"publisher","first-page":"1788","DOI":"10.1021\/ar900141y","volume":"42","author":"M Gr\u00e4tzel","year":"2009","unstructured":"Gr\u00e4tzel M (2009) Recent advances in sensitized mesoscopic solar cells. Acc Chem Res 42:1788\u20131798. https:\/\/doi.org\/10.1021\/ar900141y","journal-title":"Acc Chem Res"},{"key":"6138_CR54","doi-asserted-by":"publisher","first-page":"22742","DOI":"10.1021\/jp1088965","volume":"114","author":"M Pastore","year":"2010","unstructured":"Pastore M, Fantacci S, De Angelis F (2010) Ab initio determination of ground and excited state oxidation potentials of organic chromophores for dye-sensitized solar cells. J Phys Chem C 114:22742\u201322750. https:\/\/doi.org\/10.1021\/jp1088965","journal-title":"J Phys Chem C"},{"key":"6138_CR55","doi-asserted-by":"publisher","first-page":"1143","DOI":"10.1007\/s10825-018-1189-6","volume":"17","author":"M Lakshmanakumar","year":"2018","unstructured":"Lakshmanakumar M, Sriram S, Balamurugan D (2018) Performance analysis of \u00a0TiO2 -flavylium compound-based dye-sensitized solar cell (DSSC): a DFT\u2013TDDFT approach. J Comput Electron 17:1143\u20131152. https:\/\/doi.org\/10.1007\/s10825-018-1189-6","journal-title":"J Comput Electron"},{"key":"6138_CR56","doi-asserted-by":"publisher","first-page":"35","DOI":"10.1016\/j.jphotochem.2012.03.014","volume":"236","author":"W Sang-aroon","year":"2012","unstructured":"Sang-aroon W, Saekow S, Amornkitbamrung V (2012) Density functional theory study on the electronic structure of Monascus dyes as photosensitizer for dye-sensitized solar cells. J Photochem Photobiol A Chem 236:35\u201340. https:\/\/doi.org\/10.1016\/j.jphotochem.2012.03.014","journal-title":"J Photochem Photobiol A Chem"},{"key":"6138_CR57","doi-asserted-by":"publisher","first-page":"77","DOI":"10.1016\/j.cap.2009.04.018","volume":"10","author":"C-R Zhang","year":"2010","unstructured":"Zhang C-R, Liu Z-J, Chen Y-H et al (2010) DFT and TD-DFT study on structure and properties of organic dye sensitizer TA-St-CA. Curr Appl Phys 10:77\u201383. https:\/\/doi.org\/10.1016\/j.cap.2009.04.018","journal-title":"Curr Appl Phys"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-024-06138-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-024-06138-1\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-024-06138-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,10,10]],"date-time":"2024-10-10T19:05:02Z","timestamp":1728587102000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-024-06138-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,9,17]]},"references-count":57,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2024,10]]}},"alternative-id":["6138"],"URL":"https:\/\/doi.org\/10.1007\/s00894-024-06138-1","relation":{"has-preprint":[{"id-type":"doi","id":"10.21203\/rs.3.rs-4944322\/v1","asserted-by":"object"}]},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,9,17]]},"assertion":[{"value":"20 August 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"5 September 2024","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 September 2024","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"This work does not require any ethical statement.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethics approval"}},{"value":"The authors declare no competing interests.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"336"}}