National Changhua University of Education Institutional Repository : Item 987654321/10069
English  |  正體中文  |  简体中文  |  全文笔数/总笔数 : 6507/11669
造访人次 : 29963375      在线人数 : 491
RC Version 3.2 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
搜寻范围 进阶搜寻

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: http://ir.ncue.edu.tw/ir/handle/987654321/10069

题名: B2P2 Rings: Through-space π Bond or Stable Diradical? A Theoretical Study
作者: Cheng, Mu-Jeng;Hu, Ching-Han
贡献者: 化學系
日期: 2003
上传时间: 2012-05-03T06:17:19Z
出版者: Taylor & Francis
摘要: Theoretical study of a series of B2P2 ring molecules shows that bulky substituent groups facilitate the existence of bond-stretch isomers. With the largest substituent group, the long bond (LB) isomer is more stable and adopts a mainly through-space B-B bond. Among these LB isomers we observed extraordinarily large singlet-triplet energy separation, a small number of effectively unpaired electrons, and the convergence of spin symmetry-broken (UDFT) computations to RDFT. The T 1 diagnostic for the LB isomer of prototype compound obtained at the CCSD/6-311G level of theory is smaller than 0.02. We thus conclude that these B2P2 ring molecules do not characterize as diradicals.
關聯: Mol. Phys., 101(9): 1319-1323
显示于类别:[化學系] 期刊論文

文件中的档案:

档案 大小格式浏览次数
2020400410074.pdf53KbAdobe PDF623检视/开启


在NCUEIR中所有的数据项都受到原著作权保护.

 

DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library IR team Copyright ©   - 回馈