{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T08:55:58Z","timestamp":1791881758011,"version":"4.3.4"},"reference-count":65,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2026,10,3]],"date-time":"2026-10-03T00:00:00Z","timestamp":1790985600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,10,3]],"date-time":"2026-10-03T00:00:00Z","timestamp":1790985600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100010816","name":"Key Research and Development Projects of Anhui Province","doi-asserted-by":"publisher","award":["2024AH051985"],"award-info":[{"award-number":["2024AH051985"]}],"id":[{"id":"10.13039\/501100010816","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Excellent Youth Research Project of Education Department of Anhui Province","award":["YQYB2024053"],"award-info":[{"award-number":["YQYB2024053"]}]},{"name":"Key Project of Natural Science Research in Universities of Anhui Province","award":["KJ2015A286"],"award-info":[{"award-number":["KJ2015A286"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>The geometric, electronic, spectroscopic, adsorption, and reactive properties of C12-(CO)n (n = 2, 4, 6) were systematically investigated using density functional theory at the \u03c9B97XD\/def2-TZVP level. All three molecules adopt planar structures with pronounced bond length alternation along the C12 skeleton. Multi-index bonding analyses reveal significant \u03c0-electron localization at short C\u2013C bonds rather than full-ring delocalization. As the number of OCCO fusion units increases, molecular symmetry evolves from C2v to D2h and further to D3h. Aromaticity assessments using AV1245, HOMA, FLU-\u03c0, and ELF-\u03c0 consistently indicate the absence of global aromaticity; OCCO fusion primarily disrupts \u03c0in delocalization while leaving \u03c0out conjugation comparatively less affected. Simulated UV-Vis spectra show that increasing OCCO units shifts the dominant absorption band toward the ultraviolet region, with low-energy excitations confirmed as locally excited states dominated by charge redistribution within the C12 ring. vdW potential calculations disclose an anomalous adsorption strength sequence for light noble gases (He &gt; Ne), and it is contrary to the counterpoise-corrected interaction energy results. Local electron attachment energy (LEAE) and orbital-weighted dual descriptor (OWDD) jointly demonstrate that the intrinsic electron-accepting reactivity follows C12-(CO)6 &gt; C12-(CO)4 &gt; C12-(CO)2, qualitatively consistent with LUMO energy lowering yet modulated by electron-attachment relaxation effects. This work provides theoretical insights into the structure\u2013bonding\u2013reactivity relationships of OCCO-fused carbon macrocyclic systems.<\/jats:p>","DOI":"10.3390\/nano16191254","type":"journal-article","created":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T08:00:22Z","timestamp":1791187222000},"page":"1254","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Structural, Aromatic, Optical and Reactive Features of C12-(CO)n (n = 2, 4, 6): A DFT Study"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4266-0245","authenticated-orcid":false,"given":"Xin","family":"Chen","sequence":"first","affiliation":[{"name":"School of Materials and Chemical Engineering, West Anhui University, Lu\u2019an 237012, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"visualization","vocabulary":"credit"}]},{"given":"Pei-Pei","family":"Li","sequence":"additional","affiliation":[{"name":"School of Materials and Chemical Engineering, West Anhui University, Lu\u2019an 237012, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guang-Nian","family":"Xu","sequence":"additional","affiliation":[{"name":"School of Materials and Chemical Engineering, West Anhui University, Lu\u2019an 237012, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,10,3]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"e202400055","DOI":"10.1002\/tcr.202400055","article-title":"Chemistry of cyclo[18]carbon (C18): A review","volume":"24","author":"Pooja","year":"2024","journal-title":"Chem. Rec."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1220","DOI":"10.1021\/accountsmr.5c00131","article-title":"Cyclo[18]carbon and beyond: New materials, new properties, and new opportunities","volume":"6","author":"Liu","year":"2025","journal-title":"Acc. Mater. Res."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"9770","DOI":"10.1039\/D3CC02262E","article-title":"Theoretical design of a dual-motor nanorotator composed of all-carboatomic cyclo[18]carbon and a figure-of-eight carbon hoop","volume":"59","author":"Liu","year":"2023","journal-title":"Chem. Commun."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"122668","DOI":"10.1016\/j.jorganchem.2023.122668","article-title":"Structure, stability, and properties of cyclo[18]carbon-Zinc super sandwich complexes (C18-Zn-C18)","volume":"991","author":"Yadav","year":"2023","journal-title":"J. Organomet. Chem."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"e202103815","DOI":"10.1002\/chem.202103815","article-title":"Bonding Character, Electron Delocalization, and Aromaticity of Cyclo[18]carbon (C18) Precursors, C18-(CO) n (n= 6, 4, and 2): Focusing on the Effect of Carbonyl (-CO) Groups","volume":"28","author":"Wang","year":"2022","journal-title":"Chem. Eur. J."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"e202300348","DOI":"10.1002\/chem.202300348","article-title":"Electronic structure and aromaticity of an unusual cyclo[18]carbon precursor, C18Br6","volume":"29","author":"Wang","year":"2023","journal-title":"Chem. Eur. J."},{"key":"ref_7","doi-asserted-by":"crossref","unstructured":"Trz\u0119sowska, N., Wysoki\u0144ski, R., Michalczyk, M., Zierkiewicz, W., and Scheiner, S. (2023). Trapping of small molecules within single or double cyclo[18]carbon rings. Molecules, 28.","DOI":"10.3390\/molecules28052157"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"7466","DOI":"10.1039\/D1CP05883E","article-title":"Photophysical properties and optical nonlinearity of cyclo[18]carbon (C18) precursors, C18\u2013(CO) n (n= 2, 4, and 6): Focusing on the effect of the carbonyl groups","volume":"24","author":"Wang","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"1299","DOI":"10.1126\/science.aay1914","article-title":"An sp-hybridized molecular carbon allotrope, cyclo[18]carbon","volume":"365","author":"Kaiser","year":"2019","journal-title":"Science"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"12921","DOI":"10.1021\/jacs.0c05033","article-title":"Synthesis of cyclo[18]carbon via debromination of C18Br6","volume":"142","author":"Scriven","year":"2020","journal-title":"J. Am. Chem. Soc."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"7649","DOI":"10.1038\/s41467-024-52115-w","article-title":"On-surface synthesis and characterization of anti-aromatic cyclo[12]carbon and cyclo[20]carbon","volume":"15","author":"Sun","year":"2024","journal-title":"Nat. Commun."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"972","DOI":"10.1038\/s41586-023-06741-x","article-title":"On-surface synthesis of aromatic cyclo[10]carbon and cyclo[14]carbon","volume":"623","author":"Sun","year":"2023","journal-title":"Nature"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"684","DOI":"10.1080\/1536383X.2024.2447350","article-title":"Evidence for the cumulene cyclo[n]carbon formation in a compression reactor during the pyrolysis of acetylene in neon atmosphere","volume":"33","author":"Vasiljev","year":"2025","journal-title":"Fuller. Nanotub. Carbon Nanostruct."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"10849","DOI":"10.1021\/acs.jpca.0c09692","article-title":"Aromaticity of even-number cyclo[n]carbons (n= 6\u2013100)","volume":"124","author":"Baryshnikov","year":"2020","journal-title":"J. Phys. Chem. A"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"244301","DOI":"10.1063\/5.0271666","article-title":"Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules","volume":"162","author":"Lyu","year":"2025","journal-title":"J. Chem. Phys."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"17862","DOI":"10.1039\/D5TC01675D","article-title":"Obtaining excellent optical molecules by screening superalkali-doped cyclo[2n]carbons, M3O@ C2n (M= Li, Na, and K, n= 5\u201310)","volume":"13","author":"Zhao","year":"2025","journal-title":"J. Mater. Chem. C"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"6527","DOI":"10.1039\/D4TC04033C","article-title":"Nonlinear transport behaviors in anti-aromatic cyclo[n]carbon-based (n = 4 k) molecular devices","volume":"13","author":"Guo","year":"2025","journal-title":"J. Mater. Chem. C"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"114305","DOI":"10.1063\/5.0284850","article-title":"Interaction of gas molecules with cyclo[N]carbon: Size dependence and atomic doping modulation","volume":"163","author":"Shi","year":"2025","journal-title":"J. Chem. Phys."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1016\/j.carbon.2020.05.023","article-title":"An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity","volume":"165","author":"Liu","year":"2020","journal-title":"Carbon"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1039\/b810189b","article-title":"Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections","volume":"10","author":"Chai","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_22","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Petersson, G.A., and Nakatsuji, H. (2019). Gaussian 16, Revision C.02, Gaussian, Inc."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"82503","DOI":"10.1063\/5.0216272","article-title":"A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn","volume":"161","author":"Lu","year":"2024","journal-title":"J. Chem. Phys."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_26","doi-asserted-by":"crossref","unstructured":"Chen, X., Li, P., and Gong, S. (2026). Positional Isomers of B6C6N6 Nanorings: Stability, Reactivity, and Optical Properties from First Principles. Nanomaterials, 16.","DOI":"10.3390\/nano16150953"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"1244","DOI":"10.1080\/1536383X.2026.2653613","article-title":"Structure and properties of B2N2C14 isomers containing C2 bridge: A DFT study","volume":"34","author":"Chen","year":"2026","journal-title":"Fuller. Nanotub. Carbon Nanostruct."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"1282","DOI":"10.1080\/1536383X.2025.2498593","article-title":"Theoretical investigations on structures and properties of B2N2C14 isomers with -NBNB-, -NBBN- and -BNNB unit","volume":"33","author":"Chen","year":"2025","journal-title":"Fuller. Nanotub. Carbon Nanostruct."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"114583","DOI":"10.1016\/j.comptc.2024.114583","article-title":"Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon","volume":"1236","author":"Chen","year":"2024","journal-title":"Comput. Theor. Chem."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"266","DOI":"10.1080\/1536383X.2025.2530775","article-title":"Influences of alkali and alkaline-earth metal ions on the geometric structure, electronic properties and reactivity of B9N9 ring","volume":"34","author":"Chen","year":"2026","journal-title":"Fuller. Nanotub. Carbon Nanostruct."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1007\/s00894-021-04884-0","article-title":"Simple, reliable, and universal metrics of molecular planarity","volume":"27","author":"Tian","year":"2021","journal-title":"J. Mol. Model."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"2550","DOI":"10.1002\/(SICI)1521-3765(19981204)4:12<2550::AID-CHEM2550>3.0.CO;2-E","article-title":"Ethylenedione: An intrinsically short-lived molecule","volume":"4","author":"Heinemann","year":"1998","journal-title":"Chem.\u2013A Eur. J."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"495","DOI":"10.1021\/ja00002a017","article-title":"The higher oxides of carbon C8nO2n (n = 3\u20135): Synthesis, characterization, and X-ray crystal structure. Formation of cyclo[n]carbon ions Cn+ (n = 18, 24), Cn\u2013 (n= 18, 24, 30), and higher carbon ions including C60+ in laser desorption Fourier transform mass spectrometric experiments","volume":"113","author":"Diederich","year":"1991","journal-title":"J. Am. Chem. Soc."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1016\/0009-2614(83)80005-0","article-title":"Charge, bond order and valence in the AB initio SCF theory","volume":"97","author":"Mayer","year":"1983","journal-title":"Chem. Phys. Lett."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"1083","DOI":"10.1016\/0040-4020(68)88057-3","article-title":"Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane","volume":"24","author":"Wiberg","year":"1968","journal-title":"Tetrahedron"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"1841","DOI":"10.1063\/1.1740589","article-title":"Electronic population analysis on LCAO\u2013MO molecular wave functions. II. Overlap populations, bond orders, and covalent bond energies","volume":"23","author":"Mulliken","year":"1955","journal-title":"J. Chem. Phys."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1016\/j.cplett.2003.11.048","article-title":"Overlap populations, bond orders and valences for \u2018fuzzy\u2019 atoms","volume":"383","author":"Mayer","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"3100","DOI":"10.1021\/jp4010345","article-title":"Bond order analysis based on the Laplacian of electron density in fuzzy overlap space","volume":"117","author":"Lu","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","article-title":"A new hybrid exchange\u2013correlation functional using the Coulomb-attenuating method (CAM-B3LYP)","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized Gradient Approximation Made Simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","article-title":"Toward reliable density functional methods without adjustable parameters: The PBE0 model","volume":"110","author":"Adamo","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1007\/s00214-019-2541-z","article-title":"A simple method of identifying \u03c0 orbitals for non-planar systems and a protocol of studying \u03c0 electronic structure","volume":"139","author":"Lu","year":"2020","journal-title":"Theor. Chem. Acc."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"111","DOI":"10.12677\/JAPC.2015.44013","article-title":"Generalized charge decomposition analysis (GCDA) method","volume":"4","author":"Xiao","year":"2015","journal-title":"J. Adv. Phys. Chem."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"9352","DOI":"10.1021\/j100023a009","article-title":"Investigation of donor-acceptor interactions: A charge decomposition analysis using fragment molecular orbitals","volume":"99","author":"Dapprich","year":"1995","journal-title":"J. Phys. Chem."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1021\/ci00011a011","article-title":"Crystallographic studies of inter-and intramolecular interactions reflected in aromatic character of \u03c0-electron systems","volume":"33","author":"Krygowski","year":"1993","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"5397","DOI":"10.1063\/1.458517","article-title":"A simple measure of electron localization in atomic and molecular systems","volume":"92","author":"Becke","year":"1990","journal-title":"J. Chem. Phys."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"11839","DOI":"10.1039\/C6CP00636A","article-title":"An electronic aromaticity index for large rings","volume":"18","author":"Matito","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"014109","DOI":"10.1063\/1.1824895","article-title":"The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization","volume":"122","author":"Matito","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"3839","DOI":"10.1016\/S0040-4039(01)94175-9","article-title":"Definition of aromaticity basing on the harmonic oscillator model","volume":"13","author":"Kruszewski","year":"1972","journal-title":"Tetrahedron Lett."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"1171","DOI":"10.1007\/s11224-012-0148-2","article-title":"Avoiding pitfalls of a theoretical approach: The harmonic oscillator measure of aromaticity index from quantum chemistry calculations","volume":"24","author":"Andrzejak","year":"2013","journal-title":"Struct. Chem."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"3911","DOI":"10.1021\/cr030085x","article-title":"Theoretical evaluation of electron delocalization in aromatic molecules by means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) topological approaches","volume":"105","author":"Poater","year":"2005","journal-title":"Chem. Rev."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"1670","DOI":"10.1063\/1.1635799","article-title":"Sigma\u2013pi separation of the electron localization function and aromaticity","volume":"120","author":"Santos","year":"2004","journal-title":"J. Chem. Phys."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1021\/ct0499276","article-title":"An aromaticity scale based on the topological analysis of the electron localization function including \u03c3 and \u03c0 contributions","volume":"1","author":"Santos","year":"2005","journal-title":"J. Chem. Theory Comput."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"2787","DOI":"10.1039\/C7CP07581B","article-title":"New electron delocalization tools to describe the aromaticity in porphyrinoids","volume":"20","author":"Woller","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"1385","DOI":"10.1021\/cr990326u","article-title":"Structural aspects of aromaticity","volume":"101","author":"Krygowski","year":"2001","journal-title":"Chem. Rev."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"105802","DOI":"10.1088\/1402-4896\/ac8b40","article-title":"Effect of Be and P doping on the electron density, electrical and optoelectronic conduct of half-Heusler LiMgN within ab initio scheme","volume":"97","author":"Ziat","year":"2022","journal-title":"Phys. Scr."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"315","DOI":"10.1007\/s00894-020-04577-0","article-title":"van der Waals potential: An important complement to molecular electrostatic potential in studying intermolecular interactions","volume":"26","author":"Lu","year":"2020","journal-title":"J. Mol. Model."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"1887","DOI":"10.1021\/cr00031a008","article-title":"Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes","volume":"94","author":"Jeziorski","year":"1994","journal-title":"Chem. Rev."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"3185","DOI":"10.1021\/acs.jctc.7b00174","article-title":"Psi4 1.1: An open-source electronic structure program emphasizing automation, advanced libraries, and interoperability","volume":"13","author":"Parrish","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","article-title":"The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors","volume":"19","author":"Boys","year":"1970","journal-title":"Mol. Phys."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"224108","DOI":"10.1063\/5.0004608","article-title":"The ORCA quantum chemistry program package","volume":"152","author":"Neese","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1002\/wcms.19","article-title":"The electrostatic potential: An overview","volume":"1","author":"Murray","year":"2011","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"20323","DOI":"10.1039\/D1CP02805G","article-title":"Efficient evaluation of electrostatic potential with computerized optimized code","volume":"23","author":"Zhang","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"10023","DOI":"10.1021\/acs.jpca.6b10142","article-title":"Local electron attachment energy and its use for predicting nucleophilic reactions and halogen bonding","volume":"120","author":"Brinck","year":"2016","journal-title":"J. Phys. Chem. A"},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"10556","DOI":"10.1021\/acs.jpca.9b07516","article-title":"Orbital-weighted dual descriptor for the study of local reactivity of systems with (quasi-) degenerate states","volume":"123","author":"Inostroza","year":"2019","journal-title":"J. Phys. Chem. A"}],"container-title":["Nanomaterials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-4991\/16\/19\/1254\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T08:40:30Z","timestamp":1791880830000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-4991\/16\/19\/1254"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,3]]},"references-count":65,"journal-issue":{"issue":"19","published-online":{"date-parts":[[2026,10]]}},"alternative-id":["nano16191254"],"URL":"https:\/\/doi.org\/10.3390\/nano16191254","relation":{},"ISSN":["2079-4991"],"issn-type":[{"value":"2079-4991","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,3]]}}}