Noticeable characteristics of conventional and nonconventional hydrogen bonds in the binary systems of chalcogenoaldehyde and chalcogenocarboxylic acid derivatives.

ABSTRACT: Forty-eight stable structures of complexes formed between XCHZ and RCZOH (with X = H, F; R = H, F, Cl, Br, CH₃, NH₂; Z = O, S, Se, Te) were comprehensively investigated. It was found that the HZ-RZ complexes were more stable than the FZ-RZ ones, and their stability tendency decreased in the following order of Z: O > S > Se > Te. A predominant role of the electrostatic component was observed in XO-RO, while an outstanding contribution of the induction term was estimated in XS-RS, XSe-RSe, and XTe-RTe. A pivotal role of O compared to S, Se, and Te for improving the strength and characteristics of nonconventional C_sp² -H⋯O/S/Se/Te hydrogen bonds was proposed. The O-H⋯Z hydrogen bonds were much more stable than the nonconventional C_sp²

SUBMITTER: Quyen LTT 

PROVIDER: S-EPMC11660087 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature