Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes.
J Phys Chem A
; 109(29): 6555-64, 2005 Jul 28.
Article
em En
| MEDLINE
| ID: mdl-16834002
The cooperativity effects on both the electronic energy and NMR indirect nuclear spin-spin coupling constants J of the linear complexes (HCN)n and (HNC)n (n = 1-6) are discussed. The geometries of the complexes were optimized at the MP2 level by using the cc-pVTZ basis sets. The spin-spin coupling constants were calculated at the level of the second-order polarization propagator approximation with use of the local dense basis set scheme based on the cc-pVTZ-J basis sets. We find strong correlations in the patterns of different properties such as interaction energy, hydrogen bond distances, and spin-spin coupling constants for both series of compounds. The intramolecular spin-spin couplings are with two exceptions dominated by the Fermi contact (FC) mechanism, while the FC term is the only nonvanishing contribution for the intermolecular couplings. The latter do not follow the Dirac vector model and are important only between nearest neighbors.
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Base de dados:
MEDLINE
Assunto principal:
Cianeto de Hidrogênio
Idioma:
En
Revista:
J Phys Chem A
Assunto da revista:
QUIMICA
Ano de publicação:
2005
Tipo de documento:
Article
País de afiliação:
Argentina
País de publicação:
Estados Unidos