A density-functional-theory study of biradicals from benzene to hexacene
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Hyun-Jung | - |
dc.contributor.author | Wang, Xingyong | - |
dc.contributor.author | Ma, Jing | - |
dc.contributor.author | Cho, Jun-Hyung | - |
dc.date.accessioned | 2022-07-16T18:25:18Z | - |
dc.date.available | 2022-07-16T18:25:18Z | - |
dc.date.created | 2021-05-12 | - |
dc.date.issued | 2011-11 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/167264 | - |
dc.description.abstract | The singlet-triplet energy gap of biradicals created in benzene and polyacenes is investigated by density-functional-theory calculations. For the biradicals in benzene, naphthalene, anthracene, tetracene, pentacene, and hexacene, we find that the singlet state is energetically favored over the triplet state by 189, 191, 184, 199, 218, and 244 meV, respectively. The monotonous increase of the singlet-triplet energy gap from anthracene to hexacene is attributed to the enhanced stability of the singlet state for longer polyacenes. Our analysis shows that the spin density of the singlet state is delocalized over all benzene rings, but such a spin delocalization is not present for the triplet state. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER | - |
dc.title | A density-functional-theory study of biradicals from benzene to hexacene | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Cho, Jun-Hyung | - |
dc.identifier.doi | 10.1016/j.cplett.2011.09.087 | - |
dc.identifier.scopusid | 2-s2.0-80655136984 | - |
dc.identifier.wosid | 000296764000005 | - |
dc.identifier.bibliographicCitation | CHEMICAL PHYSICS LETTERS, v.516, no.4-6, pp.141 - 145 | - |
dc.relation.isPartOf | CHEMICAL PHYSICS LETTERS | - |
dc.citation.title | CHEMICAL PHYSICS LETTERS | - |
dc.citation.volume | 516 | - |
dc.citation.number | 4-6 | - |
dc.citation.startPage | 141 | - |
dc.citation.endPage | 145 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.subject.keywordPlus | SINGLET-TRIPLET SPLITTINGS | - |
dc.subject.keywordPlus | BENZYNE THERMOCHEMISTRY | - |
dc.subject.keywordPlus | COUPLED-CLUSTER | - |
dc.subject.keywordPlus | DIRADICALS | - |
dc.subject.keywordPlus | PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | ENEDIYNE | - |
dc.subject.keywordPlus | FORM | - |
dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S0009261411012292?via%3Dihub | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
222, Wangsimni-ro, Seongdong-gu, Seoul, 04763, Korea+82-2-2220-1365
COPYRIGHT © 2021 HANYANG UNIVERSITY.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.