Singh Tejender, Bharatam Prasad V
Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, Punjab, 160 062, India.
J Comput Chem. 2019 Sep 30;40(25):2207-2215. doi: 10.1002/jcc.25872. Epub 2019 May 29.
Donor→acceptor coordination interactions (L → N) between ligands and nitrogen center as in L → N ← L were reported in the recent past. This article describes the possibility of L → N coordination interactions in triazenyl cation species L → N ← L. A few 1,3-bis(NHC)triazenyl cation species were experimentally known, the electronic structure analysis reported in this work reveals the presence of L → N (donor→acceptor) interactions in these species. Molecular orbital analysis, NBO charge analysis, energy decomposition analysis, and so forth, confirm the possibility of L → N coordination bond character. Ten molecules with the general formula L → N ← L have been designed carrying L → N ← L interactions. © 2019 Wiley Periodicals, Inc.
最近报道了配体与氮中心之间的供体→受体配位相互作用（L→N），如在L→N←L中。本文描述了三氮烯阳离子物种L→N←L中L→N配位相互作用的可能性。少数1,3-双（NHC）三氮烯阳离子物种已通过实验得知，这项工作中报道的电子结构分析揭示了这些物种中存在L→N（供体→受体）相互作用。分子轨道分析、NBO电荷分析、能量分解分析等证实了L→N配位键性质的可能性。已经设计了十个通式为L→N←L的分子，它们具有L→N←L相互作用。©2019威利期刊公司。
