Unveiling the underappreciated: The bonding features of C–H⋯S–S interactions observed from rotational spectroscopy

Author:

Lv Wenqi1ORCID,Xu Yugao1,Yang Tingting1,Wang Liuting1,Huang Jinxi1ORCID,Huang Haiying1ORCID,Feng Gang1ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering, Chongqing University , Chongqing 401331, China

Abstract

The C–H⋯S–S interactions are fundamentally important to understand the stability of biomacromolecules and their binding with small molecules, but they are still underappreciated. Herein, we characterized the C–H⋯S–S interactions in model molecular complexes. The rotational spectra of the complexes of diethyl disulfide with CH2CH2 and CH2CHF were measured and analyzed. All the detected structures are mainly stabilized by a C–H⋯S–S hydrogen bond, providing stabilization energies of 2.3–7.2 kJ mol−1. Incidental C–H⋯π or C–H⋯F interactions enhance the stabilization of the complexes. London dispersion, which accounts for 54%–68% of the total attractions, is the main driving force of stabilization. The provided bonding features of C–H⋯S–S are crucial for understanding the stabilizing role of this type of interaction in diverse processes such as supramolecular recognition, protein stability, and enzyme activity.

Funder

National Natural Science Foundation of China

Publisher

AIP Publishing

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