Toward fully nonempirical simulations of optical band shapes of molecules in solution: a case study of heterocyclic ketoimine difluoroborates.
J Phys Chem A
; 119(21): 5145-52, 2015 May 28.
Article
en En
| MEDLINE
| ID: mdl-25418554
ABSTRACT
This study demonstrates that a hybrid density functional theory/molecular mechanics approach can be successfully combined with time-dependent wavepacket approach to predict the shape of optical bands for molecules in solutions, including vibrational fine structure. A key step in this treatment is the estimation of the inhomogeneous broadening based on the hybrid approach, where the polarization between solute and atomically decomposed solvent is taken into account in a self-consistent manner. The potential of this approach is shown by predicting optical absorption bands for three heterocyclic ketoimine difluoroborates in solution.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Soluciones
/
Análisis Espectral
/
Boratos
/
Simulación de Dinámica Molecular
/
Compuestos Heterocíclicos
/
Modelos Químicos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2015
Tipo del documento:
Article