A comparative study between post-Hartree-Fock methods and density functional theory in closed-shell aurophilic attraction

Fernando Mendizabal, Sebastián Miranda-Rojas, Lorena Barrientos-Poblete

Resultado de la investigación: Contribución a una revistaArtículo

12 Citas (Scopus)

Resumen

The inter- and intramolecular aurophilic [ClAuPH3]2, [S(AuPH3)2] and [AuPH3]42+ interactions were studied using ab initio post-Hartree-Fock and DFT methodologies. The post-Hartree-Fock methods provide results closer to the experimental data than DFT-based methods. It is possible to highlight the results obtained by the SCS-MP2 and CCSD(T) methods. In the classic [ClAuPH3]2 dimer, the aurophilic interaction is driven by the induction and dispersion terms. When DFT is used, the best results of geometry and interaction energy are obtained with the PW91 level. We find -D3 Grimme correction, M06HF, M06L, M06 M062X, M052X, CAM-B3LYP and LC-ωPBE provided results of similar accuracy as MP2.

Idioma originalInglés
Páginas (desde-hasta)74-79
Número de páginas6
PublicaciónComputational and Theoretical Chemistry
Volumen1057
DOI
EstadoPublicada - 1 abr 2015

Áreas temáticas de ASJC Scopus

  • Bioquímica
  • Física de la materia condensada
  • Química física y teórica

Huella Profundice en los temas de investigación de 'A comparative study between post-Hartree-Fock methods and density functional theory in closed-shell aurophilic attraction'. En conjunto forman una huella única.

  • Citar esto