Anion-Anion Complexes Established between Aspartate Dimers.
Chemphyschem
; 21(10): 1052-1059, 2020 05 18.
Article
em En
| MEDLINE
| ID: mdl-32189438
Stable dimers aspartate-aspartate have been studied in aqueous and gas phase through theoretical simulations. The polarizable continuum model (PCM) has been applied to simulate the effect of the hydration on monomers and complexes. The quantum theory of atoms in molecules (QTAIM) and the interacting quantum atoms (IQA) scheme has been used to inquire into if, in the aqueous phase, individual hydrogen bonds have attractive electrostatic components. In all cases a spontaneous formation of the complexes in the aqueous phase are observed, while in the gas phase a considerable energy barrier must be overcome (between 100.8 to 263.2â
kJ mol-1 ). The intermolecular distance at which this barrier is indicates when the hydrogen-bond interactions begin to take importance between the dimers and the corresponding molecular recognition among them. The IQA analysis shows that in aqueous phase, the hydrogen bonds N-Hâ
â
â
O are mainly electrostatic in nature with a certain covalent character which increases linearly with the decrease of internuclear distances Hâ
â
â
O. The Hâ
â
â
H interactions observed are stabilizing and they are mainly quantum in nature.
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Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Teoria Quântica
/
Ácido Aspártico
Idioma:
En
Revista:
Chemphyschem
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2020
Tipo de documento:
Article
País de afiliação:
Argentina
País de publicação:
Alemanha