Dynamic and static nature of activated interactions in transition states as elucidated by quantum theory of atoms‐in‐molecules dual functional analysis: A case of ligand exchange at the N of sulfonylimino‐λ3‐bromanes
Abstract
A method to elucidate the dynamic and static natures of the activated interactions in transition states (TSs) is proposed using quantum theory of atoms‐in‐molecules (QTAIM) dual functional analysis (QTAIM‐DFA). The natures are determined for the ligand exchange at the N of sulfonylimino‐λ 3 ‐bromanes, RBr‐*‐N(SO 2 CF 3 )‐*‐X′R′ (R, R′ = Me or Ph, X′ = Br′ or I′). Asterisks (*) emphasize the presence of bond critical points within the...
Paper Details
Title
Dynamic and static nature of activated interactions in transition states as elucidated by quantum theory of atoms‐in‐molecules dual functional analysis: A case of ligand exchange at the N of sulfonylimino‐λ3‐bromanes
Published Date
Nov 5, 2019
Volume
120
Issue
4
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