{"title":"聚亚烷基环 12 碳的结构和激发特性研究","authors":"Deliang Chen, Xupu Wu, Shunping Shi","doi":"10.1007/s40042-024-01101-y","DOIUrl":null,"url":null,"abstract":"<div><p>Polyalkylene cyclo[12] carbon (abbreviated: Cy12 carbon) has a unique structure and its bonding properties, vibrational spectra and excitation properties have been explored by quantum chemical methods. The bond order analysis and molecular orbital analysis show that this sp hybridized all-carbon cyclo exhibits a C–C “alternating long bond-short bond” planar structure with C<sub>6h</sub> symmetry and two sets of in-plane (in-πMOs) and out-of-plane (out-πMOs) orbitals; After MPI (molecular polarity index) index calculation, Cy12 carbon showed significant non-polar; the vibration analysis shows that most of the vibrations are symmetrically forbidden and doubly degenerate, with strong in-plane stretching vibrations and vibrations perpendicular to the plane appear in the low-frequency region. The excited state analysis reveals two detectable absorption bands of π-π* transitioned with the strongest absorption peak located at 164.5 nm from two degenerate excited states (S35 and S36), corresponding to the electronically excited processes of maximum absorption with πinMOs-πin*MOs, πinMOs-πout*MOs, πoutMOs-πin*MOs and πoutMOs- πout*MOs with mixed characteristics.</p></div>","PeriodicalId":677,"journal":{"name":"Journal of the Korean Physical Society","volume":null,"pages":null},"PeriodicalIF":0.8000,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Study of the structure and excitation properties of polyalkylene Cyclo12 carbon\",\"authors\":\"Deliang Chen, Xupu Wu, Shunping Shi\",\"doi\":\"10.1007/s40042-024-01101-y\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Polyalkylene cyclo[12] carbon (abbreviated: Cy12 carbon) has a unique structure and its bonding properties, vibrational spectra and excitation properties have been explored by quantum chemical methods. The bond order analysis and molecular orbital analysis show that this sp hybridized all-carbon cyclo exhibits a C–C “alternating long bond-short bond” planar structure with C<sub>6h</sub> symmetry and two sets of in-plane (in-πMOs) and out-of-plane (out-πMOs) orbitals; After MPI (molecular polarity index) index calculation, Cy12 carbon showed significant non-polar; the vibration analysis shows that most of the vibrations are symmetrically forbidden and doubly degenerate, with strong in-plane stretching vibrations and vibrations perpendicular to the plane appear in the low-frequency region. The excited state analysis reveals two detectable absorption bands of π-π* transitioned with the strongest absorption peak located at 164.5 nm from two degenerate excited states (S35 and S36), corresponding to the electronically excited processes of maximum absorption with πinMOs-πin*MOs, πinMOs-πout*MOs, πoutMOs-πin*MOs and πoutMOs- πout*MOs with mixed characteristics.</p></div>\",\"PeriodicalId\":677,\"journal\":{\"name\":\"Journal of the Korean Physical Society\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2024-05-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Korean Physical Society\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s40042-024-01101-y\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Korean Physical Society","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.1007/s40042-024-01101-y","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Study of the structure and excitation properties of polyalkylene Cyclo12 carbon
Polyalkylene cyclo[12] carbon (abbreviated: Cy12 carbon) has a unique structure and its bonding properties, vibrational spectra and excitation properties have been explored by quantum chemical methods. The bond order analysis and molecular orbital analysis show that this sp hybridized all-carbon cyclo exhibits a C–C “alternating long bond-short bond” planar structure with C6h symmetry and two sets of in-plane (in-πMOs) and out-of-plane (out-πMOs) orbitals; After MPI (molecular polarity index) index calculation, Cy12 carbon showed significant non-polar; the vibration analysis shows that most of the vibrations are symmetrically forbidden and doubly degenerate, with strong in-plane stretching vibrations and vibrations perpendicular to the plane appear in the low-frequency region. The excited state analysis reveals two detectable absorption bands of π-π* transitioned with the strongest absorption peak located at 164.5 nm from two degenerate excited states (S35 and S36), corresponding to the electronically excited processes of maximum absorption with πinMOs-πin*MOs, πinMOs-πout*MOs, πoutMOs-πin*MOs and πoutMOs- πout*MOs with mixed characteristics.
期刊介绍:
The Journal of the Korean Physical Society (JKPS) covers all fields of physics spanning from statistical physics and condensed matter physics to particle physics. The manuscript to be published in JKPS is required to hold the originality, significance, and recent completeness. The journal is composed of Full paper, Letters, and Brief sections. In addition, featured articles with outstanding results are selected by the Editorial board and introduced in the online version. For emphasis on aspect of international journal, several world-distinguished researchers join the Editorial board. High quality of papers may be express-published when it is recommended or requested.