期刊
CHEMICAL PHYSICS LETTERS
卷 685, 期 -, 页码 338-343出版社
ELSEVIER
DOI: 10.1016/j.cplett.2017.07.051
关键词
Traditional and chlorine-transferred; halogen bonds; Carbenes; Binding energies; Charge-transfer energies; Bonding properties; EOM-CCSD spin-spin coupling constants
资金
- Ministerio de Economia y Competitividad - Spain [CTQ2015-63997-C2-2-P]
- Comunidad Autonoma de Madrid [S2013/MIT2841]
- CTI (CSIC)
Ab initio MP2/aug'-cc-pVTZ calculations have been performed to determine the structures and binding energies of complexes formed from five singlet carbene bases acting as electron-pair donors to four ClX acids. Complexes with ClCCH and ClCN are stabilized by traditional halogen bonds. With one exception, complexes with ClNC and ClF are stabilized by (carbene-Cl)(+) center dot center dot center dot -NC and (carbene-Cl)(+) center dot center dot center dot F- ion-pair halogen bonds subsequent to chlorine transfer. These complexes have been characterized in terms of their structures, binding energies, charge-transfer energies, bonding properties, and spin-spin coupling constants. (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