A Comprehensive Picture of the Structures, Energies, and Bonding in the Alanine Dimers.
Chemphyschem
; 22(23): 2401-2412, 2021 12 03.
Article
em En
| MEDLINE
| ID: mdl-34554628
High level quantum mechanical computations and extensive stochastic searches of the potential energy surfaces of the Alanine dimers uncover rich and complex structural and interaction landscapes. A total of 416 strongly bound (up 13.4â
kcal mol-1 binding energies at the DLPNO-CCSD(T)/6-311++G(d,p) level corrected by the basis set superposition error and by the zero point vibrational energies over B3LYP-D3 geometries), close energy equilibrium structures were located, bonded via 32 specific types of intermolecular contacts including Yâ
â
â
H-X primary and Yâ
â
â
H-C secondary hydrogen bonds, Hâ
â
â
H dihydrogen contacts, and non conventional anti-electrostatic Y δ-⯠X δ- interactions. The putative global minimum is triply degenerate, corresponding to the structure of the common dimer of a carboxylic acid. All quantum descriptors of chemical bonding point to a multitude of weak individual interactions within each dimer, whose cumulative effect results in large binding energies and in an attractive fluxional wall of non-covalent interactions in the interstitial region between the monomers.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Chemphyschem
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
Colômbia
País de publicação:
Alemanha