Evaluation of quantum chemistry calculation methods for conformational analysis of organic molecules using A -value estimation as a benchmark test.

Published in: RSC advances (2023)

A -values of 20 substituents were estimated by quantum chemistry calculations of different theoretical levels. Comparison with the reported experimental values provided a good benchmark to evaluate the theoretical levels for the conformational analysis of organic molecules.

Keyphrases

molecular dynamics
density functional theory
molecular dynamics simulations
monte carlo
single molecule
drug discovery
water soluble