wizyta

od 2020-09-20

Title: A hybrid method for estimation of molecular dynamics of diazepam-density functional theory combined with NMR and FT-IR spectroscopy

Source: International Journal of Pharmaceutics

Year : 2011

Abstract:

Reorientation of the molecule of diazepam was investigated by calorimetric methods, IR absorption and NMR. The investigation of dynamics was complemented by density functional study (DFT) of vibrational frequencies and infrared intensities, calculations of steric hindrances and Monte Carlo simulations. The results indicated the occurrence of reorientation jumps of the CH3 group and conformational motion of the benzodiazepine ring. The activation parameters of the methyl group reorientation were determined and the activation barrier obtained was in good agreement with the theoretically estimated value. The FT-IR spectra were assigned using results of DFT calculations.
(C) 2010 Elsevier B.V. All rights reserved.

DOI: 10.1016/j.ijpharm.2010.10.044   (Pobrane:  2020-10-23)