Restriction on molecular fluxionality by substitution: A case study for the 1,10‐dicyanobullvalene

• Published in: Journal of computational chemistry Vol. 45; no. 24; pp. 2080 - 2090
• Main Authors: Pei, Bin‐Bin, Yang, Hongjuan, Gao, Cai‐Yue, Man, Yuan, Yang, Yonggang, Li, Si‐Dian
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 15.09.2024; Wiley Subscription Services, Inc
• Subjects: 1,10‐dicyanobullvalene; Balancing; bullvalene; equilibration; Equivalence; fluxionality; Isomers; Low temperature; Molecular dynamics; Nuclear spin; Potential energy; Rate constants; restriction; Simulation; Smart structures; Substitution reactions; Symmetry; Wave functions; restriction; fluxionality; equilibration; 1,10‐dicyanobullvalene; bullvalene

We show herein that 1,10‐dicyano substitution restricts the paragon fluxionality of bullvalene to just 14 isomers which isomerize along a single cycle. The restricted fluxionality of 1,10‐dicyanobullvalene (DCB) is investigated by means of: (i) Bonding analyses of the isomer structures using the ada...