Vibrational and electronic absorption spectral studies of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole.
Spectrochim Acta A Mol Biomol Spectrosc
; 99: 379-89, 2012 Dec.
Article
en En
| MEDLINE
| ID: mdl-23022613
The FT-IR and FT-Raman spectra of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole have been measured in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been carried out with the help of DFT method. The assignments of the vibrational spectra have been carried out with the normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The first-order hyperpolarizability (ß(0)) and related properties (µ, α(0), and Δα) of 5A4BP3PP are calculated by using HF/6-31G(d,p) method on the finite field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bonding orbital (NBO) analysis. The results show that electron density (ED) in the σ(*) and π(*) antibonding orbitals and second order delocalization energies E(2) confirms the occurrence of the intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by TDDFT using 6-31G(d,p). The HOMO-LUMO calculations indicating the charge transfer takes place within the molecule.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Pirazoles
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2012
Tipo del documento:
Article
País de afiliación:
India
Pais de publicación:
Reino Unido