An insight into characteristics of nonconventional hydrogen bonds in the complexes of haloforms with carbon monoxide

Le Thi Tu Quyen; Nguyen Van Hien; Vo Van Quan; Vu Thi Ngan; Trung Nguyen

doi:10.62239/jca.2025.023

Authors

Le Thi Tu Quyen Laboratory of Computational Chemistry and Modelling (LCCM), Faculty of Natural Sciences, Quy Nhon University, 170 An Duong Vuong Street, Binh Dinh province 55000, Viet Nam
Nguyen Van Hien Laboratory of Computational Chemistry and Modelling (LCCM), Faculty of Natural Sciences, Quy Nhon University, 170 An Duong Vuong Street, Binh Dinh province 55000, Viet Nam
Vo Van Quan The University of Danang - University of Technology and Education, Danang 550000, Vietnam
Vu Thi Ngan Laboratory of Computational Chemistry and Modelling (LCCM), Faculty of Natural Sciences, Quy Nhon University, 170 An Duong Vuong Street, Binh Dinh province 55000, Viet Nam
Nguyen Tien Trung Laboratory of Computational Chemistry and Modelling (LCCM), Faculty of Natural Sciences, Quy Nhon University, 170 An Duong Vuong Street, Binh Dinh province 55000, Viet Nam

DOI:

https://doi.org/10.62239/jca.2025.023

Keywords:

nonconventional hydrogen bond, blue shift, intermolecular distance, SAPT2+

Abstract

The interaction between X₃CH (X=F, Cl, Br) and CO were investigated through ab initio methods. The stability of complexes and their nonconventional C-H···O hydrogen bond decreases as the C-H polarity in haloform declines in the order Br₃CH > Cl₃CH > F₃CH. The C-H blue shift of C-H···O hydrogen bonds increases from F₃CH···OC to Br₃CH···OC due to the decreasing occupation at antibonding σ*(C-H) orbitals when X goes from F to Br. The formation of C-H···O hydrogen bonds in X₃CH···OC are found at the intermolecular C···O distance from 2.9 to 3.7 Å. The C-H blue shift decreases as the intermolecular distance between monomers increases. Remarkably, the significant contribution of dispersion component is observed along with the decreasing C-H blue shift at the equilibrium C···O distance region of 3.3-3.7 Å. The SAPT2+ analysis reveals a dominant contribution of dispersion and electrostatic components to complex stabilization, with the dispersion term playing a larger role.

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An insight into characteristics of nonconventional hydrogen bonds in the complexes of haloforms with carbon monoxide

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