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

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...

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Veröffentlicht in:	Journal of computational chemistry 2024-09, Vol.45 (24), p.2080-2090
Hauptverfasser:	Pei, Bin‐Bin, Yang, Hongjuan, Gao, Cai‐Yue, Man, Yuan, Yang, Yonggang, Li, Si‐Dian
Format:	Artikel
Sprache:	eng
Schlagworte:	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
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