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

Volume: 404, Issue: 1-2, Pages: 19 - 26
Published: Feb 1, 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...
Paper Details
Title
A hybrid method for estimation of molecular dynamics of diazepam-density functional theory combined with NMR and FT-IR spectroscopy
Published Date
Feb 1, 2011
Volume
404
Issue
1-2
Pages
19 - 26
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