National Changhua University of Education Institutional Repository : Item 987654321/10069
English  |  正體中文  |  简体中文  |  全文筆數/總筆數 : 6491/11663
造訪人次 : 24507218      線上人數 : 63
RC Version 3.2 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
搜尋範圍 進階搜尋

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

題名: B2P2 Rings: Through-space π Bond or Stable Diradical? A Theoretical Study
作者: Cheng, Mu-Jeng;Hu, Ching-Han
貢獻者: 化學系
日期: 2003
上傳時間: 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
顯示於類別:[化學系] 期刊論文

文件中的檔案:

檔案 大小格式瀏覽次數
2020400410074.pdf53KbAdobe PDF555檢視/開啟


在NCUEIR中所有的資料項目都受到原著作權保護.

 


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