Year: 2021
Type: preprint
Abstract: Polyhalogenated compounds are common in industrial, agricultural, and environmental applications. These compounds contain more halogen bonds than monohalogenated compounds. The presence of coupled σ-holes in the covalent halogen atoms, which demonstrates strong interplay in halogen bonds, should be carefully evaluated in force field optimization. In this study, a polarizable ellipsoidal force field model was successfully applied to many possible halogenated benzenes. The symmetry of the fitted parameters was reproduced without any additional restrictions. The optimized parameters for the anisotropic electrostatic potential showed good accuracy, stability, and transferability with reasonable physical meanings. The parameter fitting protocol was efficiently performed on a laptop, showing the potential of being completely parallelized for thousands of halogenated homologues.
Source: arXiv (Cornell University)
Author: Liu, Fang
Institution: Shandong University of Aeronautics
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funder: Binzhou University
Award: G6796284121
OpenAlex ID: W4286908150