{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,3,21]],"date-time":"2024-03-21T11:12:19Z","timestamp":1711019539203},"reference-count":53,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2024,1,3]],"date-time":"2024-01-03T00:00:00Z","timestamp":1704240000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2024,5,5]]},"abstract":"Abstract<\/jats:title>The optoelectronic and charge transport properties of eight linearly fused Napthadithiophene (NDT) molecules with different electron\u2010withdrawing (EWG) and electron\u2010donating (EDG) substituents are studied using the density functional theory (DFT) methods. The effect of the substitution of EWG and EDG on the molecular structure, frontier molecular orbitals, ionization energy, electron affinity, reorganization energy, crystal packing, and charge carrier mobility are studied. The crystal structure simulation method is used to optimize the possible crystal packing arrangements for the studied molecules. The energy and distribution of electron density on the frontier molecular orbitals are strongly influenced by the substitution of EWG and EDG, thereby changes in the absorption spectrum and charge transport properties. The unsubstituted NDT molecule possesses a maximum hole mobility of 2.8\u2009cm2<\/jats:sup>\u2009V\u22121<\/jats:sup>\u2009s\u22121<\/jats:sup>, which is due to the strong intermolecular interactions. Therefore, the NDT molecule can be used as a p\u2010type semiconducting material. Among the studied molecules, the CCH\u2010substituted NDT molecule, NDT\u2010CCH, possesses a higher electron mobility of 1.13\u2009cm2<\/jats:sup>\u2009V\u22121<\/jats:sup>\u2009s\u22121<\/jats:sup>. The C2<\/jats:sub>H5<\/jats:sub>\u2010substituted NDT molecule, NDT\u2010C2<\/jats:sub>H5,<\/jats:sub> possesses ambipolar behavior with mobility of 4.77\u2009\u00d7\u200910\u22122<\/jats:sup>\u2009cm2<\/jats:sup>\u2009V\u22121<\/jats:sup>\u2009s\u22121<\/jats:sup> and 1.70\u2009\u00d7\u200910\u22122<\/jats:sup>\u2009cm2<\/jats:sup>\u2009V\u22121<\/jats:sup>\u2009s\u22121<\/jats:sup> for hole and electron, respectively.<\/jats:p>","DOI":"10.1002\/jcc.27301","type":"journal-article","created":{"date-parts":[[2024,1,3]],"date-time":"2024-01-03T15:15:16Z","timestamp":1704294916000},"page":"915-929","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical investigations of the substituent effect on the opto\u2010electronic properties of the linearly fused napthadithiophene\u2010based molecules"],"prefix":"10.1002","volume":"45","author":[{"given":"Jothi","family":"Balakrishnan","sequence":"first","affiliation":[{"name":"Department of Physics Kandaswami Kandar's College Velur India"}]},{"given":"Pavithrakumar","family":"Muthukumar","sequence":"additional","affiliation":[{"name":"Department of Physics Bharathiar University Coimbatore India"}]},{"given":"David Stephen","family":"Arputharaj","sequence":"additional","affiliation":[{"name":"Department of Physics PSG College of Arts & Science Coimbatore India"}]},{"given":"Pitchumani Violet Mary","family":"Christopher","sequence":"additional","affiliation":[{"name":"Department of Physics Sri Shakthi Institute of Engineering and Technology Coimbatore India"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-5660-4765","authenticated-orcid":false,"given":"Selvaraju","family":"Karuppannan","sequence":"additional","affiliation":[{"name":"Department of Physics Kandaswami Kandar's College Velur India"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-3420-8163","authenticated-orcid":false,"given":"Senthilkumar","family":"Kittusamy","sequence":"additional","affiliation":[{"name":"Department of Physics Bharathiar University Coimbatore India"}]}],"member":"311","published-online":{"date-parts":[[2024,1,3]]},"reference":[{"key":"e_1_2_7_2_1","first-page":"2960","volume":"133","author":"Shi Q.","year":"2021","journal-title":"Am. Ethnol."},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1TC04866J"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/tcr.201900016"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200704909"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202104214"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c04516"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.2c00033"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2022.214553"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41428-022-00726-9"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsami.2c07791"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jphotochemrev.2022.100553"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.2c02195"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1007\/s42250-022-00544-9"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-022-18469-1"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202200843"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jiec.2022.07.005"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/solr.202200643"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/marc.202100839"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/am4027136"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja110973m"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.2c01552"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijleo.2021.167892"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201704713"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules26144119"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.orgel.2013.12.011"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.1c06009"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9NJ01767D"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.1c00790"},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2012.655792"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c01631"},{"key":"e_1_2_7_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp1098393"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.1088\/1402-4896\/acaeeb"},{"key":"e_1_2_7_34_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2012.12.031"},{"key":"e_1_2_7_35_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"e_1_2_7_36_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_7_37_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100027a005"},{"key":"e_1_2_7_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1380-7323(05)80020-2"},{"key":"e_1_2_7_39_1","unstructured":"M.Frisch G.Trucks H.Schlegel G.Scuseria M.Robb J.Cheeseman G.Scalmani V.Barone G.Petersson H.Nakatsuji Gaussian 16 Revision C.01 Gaussian Inc Wallingford CT2016."},{"key":"e_1_2_7_40_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11224-013-0325-y"},{"key":"e_1_2_7_41_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540140406"},{"key":"e_1_2_7_42_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0108768193009279"},{"key":"e_1_2_7_43_1","doi-asserted-by":"publisher","DOI":"10.1039\/c004164e"},{"key":"e_1_2_7_44_1","doi-asserted-by":"publisher","DOI":"10.1107\/S010876818400238X"},{"key":"e_1_2_7_45_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pc.15.100164.001103"},{"key":"e_1_2_7_46_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.65.599"},{"key":"e_1_2_7_47_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1615476"},{"key":"e_1_2_7_48_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja037027d"},{"key":"e_1_2_7_49_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.480688"},{"key":"e_1_2_7_50_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp981754r"},{"key":"e_1_2_7_51_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0RA10613E"},{"key":"e_1_2_7_52_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11664-022-10127-6"},{"key":"e_1_2_7_53_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp900512s"},{"key":"e_1_2_7_54_1","doi-asserted-by":"publisher","DOI":"10.1039\/c4ra01372g"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.27301","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,3,21]],"date-time":"2024-03-21T10:55:04Z","timestamp":1711018504000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.27301"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,1,3]]},"references-count":53,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2024,5,5]]}},"alternative-id":["10.1002\/jcc.27301"],"URL":"https:\/\/doi.org\/10.1002\/jcc.27301","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,1,3]]},"assertion":[{"value":"2023-10-13","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-12-15","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-01-03","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}