Spectroscopic Investigation of Chalcogen Bonding: Halide–Carbon Disulfide Complexes

Research output: Contribution to journalArticlepeer-review

10 Citations (Web of Science)


A combined experimental and theoretical approach has been used to study intermolecular chalcogen bonding. Specifically, the chalcogen bonding occurring between halide anions and CS2 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.

Original languageEnglish
Pages (from-to)808-812
Number of pages5
Issue number9
Publication statusPublished - 5 May 2021


Dive into the research topics of 'Spectroscopic Investigation of Chalcogen Bonding: Halide–Carbon Disulfide Complexes'. Together they form a unique fingerprint.

Cite this