Restriction on molecular fluxionality by substitution: A case study for the 1,10‐dicyanobullvalene - Pei, Bin‐Bin; Yang, Hongjuan; Gao, Cai‐Yue; Man, Yuan; Yang, Yonggang; Li, Si‐Dian (Journal of computational chemistry, 2024)
Keywords: 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