A Structural Approach to the Strength Evaluation of Linear Chalcogen Bonds.
Molecules
; 28(7)2023 Mar 31.
Article
em En
| MEDLINE
| ID: mdl-37049895
ABSTRACT
The experimental structural features of chalcogen bonding (ChB) interactions in over 34,000 linear fragments R-Châ¯A (Ch = S, Se, Te; R = C, N, O, S, Se, Te; A = N, O, S, Se, Te, F, Cl, Br, I) were analyzed. The bond distances dR-Ch and the interaction distances dChâ¯A were investigated, and the functions δR-Ch and δChâ¯A were introduced to compare the structural data of R-Châ¯A fragments involving different Ch atoms. The functions δR-Ch and δChâ¯A were calculated by normalizing the differences between the relevant bond dR-Ch and ChB interaction dChâ¯A distances with respect to the sum of the relevant covalent (rcovR + rcovCh) and the van der Waals (vdW) radii (rvdWCh + rvdWA), respectively. A systematic comparison is presented, highlighting the role of the chalcogen involved, the role of the R atoms covalently bonded to the Ch, and the role of the A species playing the role of chalcogen bond acceptor. Based on the results obtained, an innovative approach is proposed for the evaluation and categorization of the ChB strength based on structural data.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Molecules
Assunto da revista:
BIOLOGIA
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Itália