| Investigation of chiroptical properties of Benzodiazepines through theoretical methods and experimental data |
Sajid Jahangir,1,2 Walter M. F. Fabian1 Khalid Mohammad Khan3 and S. Tahir Ali1,2
1Institut für Chemie, Karl-Franzens Universität Graz, Heinrichstr. 28, A-8010 Graz, Austria
2Department of Chemistry, Federal Urdu University of Arts, Science and Technology Gulshan-i-Iqbal Campus Karachi, Pakistan
3International Center for Chemical and Biological Sciences, University of Karachi, Karachi, Pakistan |
The Boltzmann weighted circular dichroism spectra of 4-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazipin-2-one (R and S configuration), 4-Methyl-5-acetyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazipin-2-one (R configuration) and 4,5-Dimethyl-1-acetyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazipin-2-one (R configuration) are simulated on the basis of electronic excitation energies (wavelength) and rotational strengths R (cgs). Ten conformation of each analogue are obtained by Sybyl simulated annealing at force field MMFF94s. All the conformers are optimized by B3LYP/6-31G(d) level of theory. Electronic excitation energies (wavelength) and rotational strengths R (cgs) are calculated by time dependent density functional theory using density functional B3PW91 and bases set TZVP. The experimental and calculated CD spectra are compared and influence of H-, CH3- and CH3CO- group on CD spectra is determined.
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