Competition between C–H‧‧‧S and S–H‧‧‧Cl H-bonds in CHCl3-H2S complex: A matrix isolation IR spectroscopic study

29 December 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

H-bonded complexes between CHCl3 and H2S have been studied in cold and inert argon matrix using IR spectroscopy. Both molecules were found to act as both H-bond donor and acceptor, resulting in two types of, namely C–H‧‧‧S and S–H‧‧‧Cl H-bonds. The H-bonded complex formation has been confirmed by monitoring the spectral changes in ν_(C-H) and ν_(S-H) fundamental vibrations. C–H‧‧‧S H-bonded dimer have been found to be more stable compared to S–H‧‧‧Cl H-bonded dimer. Besides the binary complex, CHCl3-(H2S)2 and (CHCl3)2-H2S complex has also been identified. The quantum chemical results were found to corroborate the experimental findings.

Keywords

sulfur centered hydrogen bond
molecular clusters
hydrogen bond cooperativity

Supplementary materials

Title
Description
Actions
Title
Electronic Supplementary Matrial
Description
NBO, AIM and NCI results, Optimized molecular geometries, Normal mode frequencies
Actions

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