期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1116, 期 -, 页码 225-233出版社
ELSEVIER
DOI: 10.1016/j.comptc.2017.03.020
关键词
Valence bond theory; Spin-coupled theory; Generalized valence bond; Chemical bond theory; Benzene dication; Hexa-coordinate carbon
资金
- Brazilian agency FAPERJ
- Brazilian agency CNPq
- Brazilian agency CAPES
The nature of the chemical bond in the pentagonal-pyramidal benzene dication and related species was described by Modern Valence Bond calculations and the Generalized Product Function Energy Partitioning method. The results suggest that the pi space of C6H62+ is composed of a donor-acceptor bond from a cyclopentadienyl anion moiety, described as a 5c-6e pi bonding, to a triply charged Lewis acid CH structure. Similar results were found for isoelectronic species, such as C5H5BH+, C5H5BeH, and C5H5LiH-, leading to different main-group hexa-coordinate atom-bearing structures. A pictorial mechanism for the bonding of the studied molecules was constructed, and different geometrical and electronic features could be explained by this straightforward model. Finally, the results suggest that several poly coordinate atom-containing molecules, sandwich-type compounds, oligomers, and polymers could be formed by the interaction of a pi system and Lewis acid moieties. (C) 2017 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据