On the Theoretical Quantification of Radii of Atoms in Molecules.
J Phys Chem A
; 128(32): 6819-6823, 2024 Aug 15.
Article
em En
| MEDLINE
| ID: mdl-39092898
ABSTRACT
Despite the fundamental importance of radii of atoms in molecules for numerous applications in physics and chemistry, comprehensive methods for their theoretical evaluation are still scarce. Here, we present quantum chemistry-based approaches for evaluation of radii of atoms in molecules and assess their robustness by studying the agreement of van der Waals and solvent-excluded surfaces constructed by them with reference molecular surfaces. By studying a large data set of 1235 molecules, it is shown that estimation of radii via effective and free atomic volumes can accurately take the dependence of atomic radii on the chemical environment into account.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
/
J. phys. chem. A
/
The journal of physical chemistry. A
Assunto da revista:
QUIMICA
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Alemanha
País de publicação:
Estados Unidos