山西大学学报（自然科学版）2021，Vol.44Issue(2)：287-293,7.DOI:10.13451/j.sxu.ns.2020113
瞬烯类似物C9H9+、C9BH9和C8NH9中的流变键
Fluxional bonds in analogs of bullvalene C9H9+, C9BH9 and C8NH9
摘要
Abstract
Chemical bond is the most important concept in chemistry.This paper proposed the concept offluxional bonds which form and break constantly under certain conditions and applied it successfully to various boron clusters and bullvalene C10H10,unveiling the fluxional bonding nature of these important species.We continue in this work to explore the fluxional bonds in analogs ofbullvalene,C9H9+,C9BH9 and C8NH9,to reveal the bonding fluctuation mechanisms of these interesting species at molecular orbital level.The detailed brbital and bonding analyses indicate that the fluxional bonds of these model compounds exhibit obvious similarity with that of bullvalene.The fluxional process of C9H9+ mainly involves two fluxional σ-bonds from the ground state (GS) to transition state (TS) (GS(1 2c-2e σ + 1 3c-2e σ) → TS(2 2c-2e σ) → GS'(1 2c-2e σ + 1 3c-2e σ)),while the fluctuations of both C9BH9 and C8NH9 involve two fluxional π-bonds (GS(2 2c-2e π) → TS(2 3c-2e π) →GS'(2 2c-2e π)) and one fluxional σ-bond (GS(1 2c-2e σ) → TS(1 4c-2e σ) → GS'(1 2c-2e σ)) in concerted mechanisms.关键词
瞬烯类似物/第一性原理计算/结构/成键/流变键Key words
analogs of bullvalene/first-principles calculation/structures/bonding/fluxional bonds分类
化学化工引用本文复制引用
高彩月,马媛媛,闰苗,李思殿..瞬烯类似物C9H9+、C9BH9和C8NH9中的流变键[J].山西大学学报（自然科学版）,2021,44(2):287-293,7.基金项目
重点国际(地区)合作研究项目(21720102006) （地区）
