聚亚烷基环 12 碳的结构和激发特性研究

IF 0.8 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY
Deliang Chen, Xupu Wu, Shunping Shi
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引用次数: 0

摘要

聚烯烃环[12]碳(简称:Cy12 碳)具有独特的结构,量子化学方法对其成键性质、振动光谱和激发性质进行了研究。键序分析和分子轨道分析表明,这种 sp 杂化的全碳环呈现出 C-C "长键-短键交替 "平面结构,具有 C6h 对称性和两组平面内(in-πMOs)和平面外(out-πMOs)轨道;经过 MPI(分子极性指数)指数计算,Cy12 碳显示出明显的非极性;振动分析表明,大部分振动为对称禁止振动和双变性振动,低频区出现强烈的平面内伸展振动和垂直于平面的振动。激发态分析表明,π-π* 有两个可检测到的吸收带,其中位于 164.5 nm 的最强吸收峰来自两个退化激发态(S35 和 S36),对应于πinMOs-πin*MOs、πinMOs-πout*MOs、πoutMOs-πin*MOs 和具有混合特性的πoutMOs-πout*MOs 的最大吸收电子激发过程。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Study of the structure and excitation properties of polyalkylene Cyclo12 carbon

Study of the structure and excitation properties of polyalkylene Cyclo12 carbon

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.

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来源期刊
Journal of the Korean Physical Society
Journal of the Korean Physical Society PHYSICS, MULTIDISCIPLINARY-
CiteScore
1.20
自引率
16.70%
发文量
276
审稿时长
5.5 months
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.
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