Ontology highlight
ABSTRACT:
SUBMITTER: Caballero-Garcia G
PROVIDER: S-EPMC6337188 | biostudies-literature | 2018 Dec
REPOSITORIES: biostudies-literature
Molecules (Basel, Switzerland) 20181226 1
The theoretical calculation of p<i>K</i>a values for Brønsted acids is a challenging task that involves sophisticated and time-consuming methods. Therefore, heuristic approaches are efficient and appealing methodologies to approximate these values. Herein, we used the maximum surface electrostatic potential (<i>V</i><sub>S,max</sub>) on the acidic hydrogen atoms of carboxylic acids to describe the H-bond interaction with water (the same descriptor that is used to characterize σ-bonded complexes) ...[more]