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Spectroscopic Investigation of Chalcogen Bonding: Halide–Carbon Disulfide Complexes
Author(s) -
Haakansson Christian T.,
Corkish Timothy R.,
Watson Peter D.,
Robinson Hayden T.,
Tsui Terrence,
McKinley Allan J.,
Wild Duncan A.
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202100148
Subject(s) - chalcogen , halide , chemistry , dissociation (chemistry) , intermolecular force , x ray photoelectron spectroscopy , molecule , bond dissociation energy , crystallography , ion , binding energy , computational chemistry , inorganic chemistry , organic chemistry , atomic physics , nuclear magnetic resonance , physics
A combined experimental and theoretical approach has been used to study intermolecular chalcogen bonding. Specifically, the chalcogen bonding occurring between halide anions and CS 2 molecules has been investigated using both anion photoelectron spectroscopy and high‐level CCSD(T) calculations. The relative strength of the chalcogen bond has been determined computationally using the complex dissociation energies as well as experimentally using the electron stabilisation energies. The anion complexes featured dissociation energies on the order of 47 kJ/mol to 37 kJ/mol, decreasing with increasing halide size. Additionally, the corresponding neutral complexes have been examined computationally, and show three loosely‐bound structural motifs and a molecular radical.