Work

Assessment of Solvation Models for Quantum Chemistry Calculations through A‐Value Determination and Conformational Equilibrium Analysis of Difluorocyclohexanes as Benchmark Systems

Year: 2026

Type: article

Abstract: To provide a guide for selecting appropriate calculation methods for conformational analyses of organic molecules with explicit consideration of solvation effects, the A-values of twenty-two substituents were computed with solvation corrections across multiple solvation models. In addition, conformational equilibrium analyses of 1,4- and 1,2-trans-difluorocyclohexanes were performed as complementary benchmark systems, and a comprehensive evaluation was achieved through integration of both datasets. Comparison with reported experimental data furnished a robust benchmark for identifying the optimal combination of solvation models and theoretical levels for energy calculation and geometry optimization.

Source: Journal of Computational Chemistry

DOI: 10.1002/jcc.70386

Authors: Ken‐ichi Yamada, Tsubasa Inokuma

Institution: Tokushima University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: University of Tokushima, Japan Society for the Promotion of Science

Awards: G1117236828, G2902931828, G5128471254