{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T22:29:37Z","timestamp":1778624977144,"version":"3.51.4"},"reference-count":50,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2019,11,1]],"date-time":"2019-11-01T00:00:00Z","timestamp":1572566400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2019,11,1]],"date-time":"2019-11-01T00:00:00Z","timestamp":1572566400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"funder":[{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"published-print":{"date-parts":[[2019,11]]},"DOI":"10.1016\/j.saa.2019.117180","type":"journal-article","created":{"date-parts":[[2019,5,28]],"date-time":"2019-05-28T11:35:46Z","timestamp":1559043346000},"page":"117180","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":12,"special_numbering":"C","title":["A computational study of the effects of axial halogen substitutions of boron subphthalocyanines on their electronic spectra in solution and in the solid state"],"prefix":"10.1016","volume":"222","author":[{"given":"Guo","family":"Li","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2547-3985","authenticated-orcid":false,"given":"Shaohui","family":"Zheng","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.saa.2019.117180_bb0005","doi-asserted-by":"crossref","first-page":"80","DOI":"10.1016\/j.orgel.2016.06.008","article-title":"Open-circuit voltage exceeding the outermost HOMO-LUMO offset in cascade organic solar cells","volume":"37","author":"Stevens","year":"2016","journal-title":"Org. Electron."},{"key":"10.1016\/j.saa.2019.117180_bb0010","doi-asserted-by":"crossref","first-page":"9549","DOI":"10.1021\/acs.inorgchem.6b00992","article-title":"Tuning up an electronic structure of the Subphthalocyanine derivatives toward electron-transfer process in noncovalent complexes with C-60 and C-70 fullerenes: experimental and theoretical studies","volume":"55","author":"Rhoda","year":"2016","journal-title":"lnorg. Chem."},{"key":"10.1016\/j.saa.2019.117180_bb0015","doi-asserted-by":"crossref","first-page":"1750","DOI":"10.1071\/CH15381","article-title":"Aryl-substituted boron Subphthalocyanines and their application in organic photovoltaics","volume":"68","author":"Bonnier","year":"2015","journal-title":"Aust. J. Chem."},{"key":"10.1016\/j.saa.2019.117180_bb0020","doi-asserted-by":"crossref","first-page":"3660","DOI":"10.1016\/j.orgel.2014.09.048","article-title":"Effect of axial halogen substitution on the performance of subphthalocyanine based organic photovoltaic cells","volume":"15","author":"Morris","year":"2014","journal-title":"Org. Electron."},{"key":"10.1016\/j.saa.2019.117180_bb0025","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1002\/anie.201608644","article-title":"The role of the axial substituent in subphthalocyanine acceptors for bulk-heterojunction solar cells","volume":"56","author":"Duan","year":"2017","journal-title":"Angew. Chem. Int. Ed."},{"key":"10.1016\/j.saa.2019.117180_bb0030","doi-asserted-by":"crossref","first-page":"565","DOI":"10.1002\/aenm.201100137","article-title":"A 4% efficient organic solar cell using a fluorinated fused subphthalocyanine dimer as an electron acceptor","volume":"1","author":"Verreet","year":"2011","journal-title":"Adv.EnergyMater."},{"key":"10.1016\/j.saa.2019.117180_bb0035","article-title":"Interface engineering of organic Schottky barrier solar cells and its application in enhancing performances of planar heterojunction solar cells","volume":"6","author":"Jin","year":"2016","journal-title":"Sci. Rep."},{"key":"10.1016\/j.saa.2019.117180_bb0040","doi-asserted-by":"crossref","first-page":"2192","DOI":"10.1021\/cr400088w","article-title":"Subphthalocyanines, subporphyrazines, and subporphyrins: singular nonplanar aromatic systems","volume":"114","author":"Claessens","year":"2014","journal-title":"Chem. Rev."},{"key":"10.1016\/j.saa.2019.117180_bb0045","doi-asserted-by":"crossref","first-page":"624","DOI":"10.1142\/S1088424609000802","article-title":"Phthalocyanines, subphthalocyanines and porphyrins for energy and electron transfer applications","volume":"13","author":"Gonz\u00e1lez-Rodr\u00edguez","year":"2009","journal-title":"J. Porphyr. Phthalocya."},{"key":"10.1016\/j.saa.2019.117180_bb0050","doi-asserted-by":"crossref","first-page":"835","DOI":"10.1021\/cr0101454","article-title":"Subphthalocyanines:singular nonplanar aromatic compounds synthesis, reactivity, and physical properties","volume":"102","author":"Claessens","year":"2002","journal-title":"Chem. Rev."},{"key":"10.1016\/j.saa.2019.117180_bb0055","doi-asserted-by":"crossref","first-page":"2273","DOI":"10.3762\/bjoc.13.224","article-title":"Synthesis and application of trifluoroethoxy-substituted phthalocyanines and subphthalocyanines","volume":"13","author":"Mori","year":"2017","journal-title":"Beilstein J. Org. Chem."},{"key":"10.1016\/j.saa.2019.117180_bb0060","doi-asserted-by":"crossref","first-page":"17322","DOI":"10.1021\/ja2052667","article-title":"Chiral 1,2-Subnaphthalocyanines","volume":"133","author":"Shimizu","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117180_bb0065","doi-asserted-by":"crossref","first-page":"14289","DOI":"10.1021\/ja508181b","article-title":"An insight into the mechanism of the axial ligand exchange reaction in boron subphthalocyanine macrocycles","volume":"136","author":"Guilleme","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117180_bb0070","doi-asserted-by":"crossref","DOI":"10.1021\/am503038t","article-title":"Bis(tri-n-hexylsilyl oxide) silicon phthalocyanine: a unique additive in ternary bulk heterojunction organic photovoltaic devices","volume":"6","author":"Lessard","year":"2014","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"10.1016\/j.saa.2019.117180_bb0075","doi-asserted-by":"crossref","first-page":"1114","DOI":"10.1142\/S1088424616500760","article-title":"Subphthalocyanine derivatives as donor for solution-processed small molecule organic solar cells","volume":"20","author":"Saru","year":"2016","journal-title":"J. Porphyr. Phthalocya."},{"key":"10.1016\/j.saa.2019.117180_bb0080","doi-asserted-by":"crossref","first-page":"8991","DOI":"10.1021\/jacs.5b02808","article-title":"Energy level tuning of non-fullerene acceptors in organic solar cells","volume":"137","author":"Cnops","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117180_bb0085","doi-asserted-by":"crossref","first-page":"24712","DOI":"10.1021\/acsami.6b06717","article-title":"Characterization of mu-oxo-(BsubPc)(2) in multiple organic photovoltaic device architectures: comparing against and combining with cl-BsubPc","volume":"8","author":"Castrucci","year":"2016","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"10.1016\/j.saa.2019.117180_bb0090","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1016\/j.dyepig.2016.03.001","article-title":"Synthesis, electrochemical, spectral and DFT study of novel thiazole-annelated subphthalocyanines with inherent chirality","volume":"130","author":"Ne\u010dedov\u00e1","year":"2016","journal-title":"Dyes Pigments"},{"key":"10.1016\/j.saa.2019.117180_bb0095","doi-asserted-by":"crossref","first-page":"2756","DOI":"10.1021\/je3005112","article-title":"Crystal structures, reaction rates, and selected physical properties of halo-boronsubphthalocyanines (halo\u202f=\u202ffluoride, chloride, and bromide)","volume":"57","author":"Fulford","year":"2012","journal-title":"J. Chem. Eng. Data"},{"key":"10.1016\/j.saa.2019.117180_bb0100","doi-asserted-by":"crossref","first-page":"3538","DOI":"10.1021\/am200758w","article-title":"Phthalimido-boronsubphthalocyanines: new derivatives of boronsubphthalocyanine with bipolar electrochemistry and functionality in OLEDs","volume":"3","author":"Morse","year":"2011","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"10.1016\/j.saa.2019.117180_bb0105","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1016\/j.inoche.2015.03.011","article-title":"Electrochemical and aggregation properties of newly synthesized dendritic axially morpholine-disubstituted silicon phthalocyanine, mono-substituted subphthalocyanine and their quaternized derivatives","volume":"55","author":"Biyiklioglu","year":"2015","journal-title":"Inorg. Chem. Commun."},{"key":"10.1016\/j.saa.2019.117180_bb0110","doi-asserted-by":"crossref","DOI":"10.1002\/adma.201606909","article-title":"Direct free carrier photogeneration in single layer and stacked organic photovoltaic devices","volume":"29","author":"Chandran","year":"2017","journal-title":"Adv. Mater."},{"key":"10.1016\/j.saa.2019.117180_bb0115","doi-asserted-by":"crossref","first-page":"1220","DOI":"10.1142\/S1088424611004154","article-title":"TDDFT study of the UV-vis spectra of subporphyrazines and subphthalocyanines","volume":"15","author":"Lamsabhi","year":"2011","journal-title":"J. Porphyr. Phthalocya."},{"key":"10.1016\/j.saa.2019.117180_bb0120","doi-asserted-by":"crossref","first-page":"1931","DOI":"10.1021\/jp909089x","article-title":"Structures and spectroscopic properties of fluoroboron\u2212subtriazaporphyrin derivatives: density functional theory approach on the benzo-fusing effect","volume":"114","author":"Qi","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.saa.2019.117180_bb0125","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1016\/j.orgel.2018.05.021","article-title":"An insight into the relationship between morphology and open circuit voltage\/electronic absorption spectrum at donor-acceptor interface in boron subphthalocyanine chloride\/C70 solar cell: a DFT\/TDDFT exploration","volume":"59","author":"Xiao","year":"2018","journal-title":"Org. Electron."},{"key":"10.1016\/j.saa.2019.117180_bb0130","doi-asserted-by":"crossref","first-page":"670","DOI":"10.1142\/S1088424618500499","article-title":"Reproduction of the UV-vis spectra of boron subphthalocyanine chloride in different solvents using time-dependent generalized Kohn\u2013Sham density functionals with first solvation shell","volume":"22","author":"Chen","year":"2018","journal-title":"J. Porphyr. Phthalocya."},{"key":"10.1016\/j.saa.2019.117180_bb0135","doi-asserted-by":"crossref","first-page":"667","DOI":"10.1016\/j.orgel.2018.07.005","article-title":"Inferring the molecular arrangements of boron subphthalocyanine chloride in thin film from a DFT\/TDDFT study of molecular clusters and experimental electronic absorption spectra","volume":"62","author":"Chen","year":"2018","journal-title":"Org. Electron."},{"key":"10.1016\/j.saa.2019.117180_bb0140","doi-asserted-by":"crossref","first-page":"369","DOI":"10.1016\/j.jmgm.2012.09.003","article-title":"Comparative electronic structures and UV-vis spectra of tribenzosubporphyrin, tribenzomonoazasubporphyrin, tribenzodiazasubporphyrin, and subphthalocyanine: insight from DFT and TDDFT calculations","volume":"38","author":"Gao","year":"2012","journal-title":"J. Mol. Graphics Modell."},{"key":"10.1016\/j.saa.2019.117180_bb0145","doi-asserted-by":"crossref","first-page":"5151","DOI":"10.1063\/1.473558","article-title":"Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries","volume":"106","author":"Mennucci","year":"1997","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2019.117180_bb0150","doi-asserted-by":"crossref","first-page":"253","DOI":"10.1016\/S0009-2614(98)00106-7","article-title":"Ab initio study of ionic solutions by a polarizable continuum dielectric model","volume":"286","author":"Cossi","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.saa.2019.117180_bb0155","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1016\/S0379-6779(99)00412-9","article-title":"Influence of alkoxy substituents on the exciton binding energy of conjugated polymers","volume":"111\u2013112","author":"Rossi","year":"2000","journal-title":"Synth. Met."},{"key":"10.1016\/j.saa.2019.117180_bb0160","doi-asserted-by":"crossref","first-page":"623","DOI":"10.1007\/s00339-003-2182-9","article-title":"Exciton binding energies in organic semiconductors","volume":"77","author":"Knupfer","year":"2003","journal-title":"Appl. Phys. A Mater. Sci. Process."},{"key":"10.1016\/j.saa.2019.117180_bb0165","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.saa.2019.117180_bb0170","doi-asserted-by":"crossref","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2019.117180_bb0175","doi-asserted-by":"crossref","first-page":"2193","DOI":"10.1063\/1.455064","article-title":"A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements","volume":"89","author":"Petersson","year":"1988","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2019.117180_bb0180","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1007\/s00894-017-3412-y","article-title":"Prediction of the lowest charge-transfer excited-state energy at the donor\u2013acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn\u2013Sham functionals","volume":"23","author":"Zheng","year":"2017","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.saa.2019.117180_bb0185","doi-asserted-by":"crossref","first-page":"1509","DOI":"10.1016\/j.orgel.2014.03.040","article-title":"Orbital gap predictions for rational design of organic photovoltaic materials","volume":"15","author":"Phillips","year":"2014","journal-title":"Org. Electron."},{"key":"10.1016\/j.saa.2019.117180_bb0190","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":"10.1016\/j.saa.2019.117180_bb0195","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":"10.1016\/j.saa.2019.117180_bb0200","doi-asserted-by":"crossref","DOI":"10.1063\/1.3185673","article-title":"Can short-range hybrids describe long-range-dependent properties?","volume":"131","author":"Henderson","year":"2009","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2019.117180_bb0205","doi-asserted-by":"crossref","first-page":"4007","DOI":"10.1021\/ja039556n","article-title":"Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes","volume":"126","author":"Dreuw","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117180_bb0210","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1016\/S0031-8914(34)90011-2","article-title":"\u00dcber die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms","volume":"1","author":"Koopmans","year":"1934","journal-title":"Physica"},{"key":"10.1016\/j.saa.2019.117180_bb0215","series-title":"Gaussian 09 Rev. E.01","author":"Frisch","year":"2009"},{"key":"10.1016\/j.saa.2019.117180_bb0220","series-title":"Gauss View, Version 5","author":"Dennington","year":"2009"},{"key":"10.1016\/j.saa.2019.117180_bb0225","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":"10.1016\/j.saa.2019.117180_bb0230","doi-asserted-by":"crossref","first-page":"5055","DOI":"10.1021\/am3015197","article-title":"Boron subphthalocyanines as organic electronic materials","volume":"4","author":"Morse","year":"2012","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"10.1016\/j.saa.2019.117180_bb0235","doi-asserted-by":"crossref","first-page":"446","DOI":"10.1142\/S1088424609000711","article-title":"Subphthalocyanines: synthesis, self-organization, properties and applications","volume":"13","author":"Medina","year":"2009","journal-title":"J. Porphyr. Phthalocya."},{"key":"10.1016\/j.saa.2019.117180_bb0240","doi-asserted-by":"crossref","DOI":"10.1002\/admi.201600179","article-title":"Thermal imprint introduced crystallization of a solution processed subphthalocyanine thin film","volume":"3","author":"Shu","year":"2016","journal-title":"Adv. Mater. Interfaces"},{"key":"10.1016\/j.saa.2019.117180_bb0245","doi-asserted-by":"crossref","first-page":"8108","DOI":"10.1021\/ja061655o","article-title":"Enhanced open-circuit voltage in subphthalocyanine\/C60 organic photovoltaic cells","volume":"128","author":"Mutolo","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117180_bb0250","doi-asserted-by":"crossref","first-page":"14675","DOI":"10.1021\/acs.chemrev.6b00432","article-title":"Triarylamine: versatile platform for organic, dye-sensitized, and perovskite solar cells","volume":"116","author":"Wang","year":"2016","journal-title":"Chem. Rev."}],"container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142519305700?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142519305700?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,25]],"date-time":"2025-10-25T01:11:59Z","timestamp":1761354719000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1386142519305700"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,11]]},"references-count":50,"alternative-id":["S1386142519305700"],"URL":"https:\/\/doi.org\/10.1016\/j.saa.2019.117180","relation":{},"ISSN":["1386-1425"],"issn-type":[{"value":"1386-1425","type":"print"}],"subject":[],"published":{"date-parts":[[2019,11]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"A computational study of the effects of axial halogen substitutions of boron subphthalocyanines on their electronic spectra in solution and in the solid state","name":"articletitle","label":"Article Title"},{"value":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.saa.2019.117180","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2019 Elsevier B.V. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"117180"}}