EventsThe 12th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-12-01276
This submission belongs to the session g. Computational Chemistry of the event The 12th International Electronic Conference on Synthetic Organic Chemistry
Published date
26 Nov, 2008
Citation
Sajid Jahangir, Walter M. F. Fabian, Absolute Configuration of 4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one by Circular Dichroism, in Proceedings of The 12th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2008, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-12-01276
Share
Email
Facebook
Twitter
LinkedIn

Absolute Configuration of 4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one by Circular Dichroism

Sajid Jahangir 1,2
Walter M. F. Fabian 1
1. Institut für Chemie, Karl-Franzens Universität Graz, Heinrichstr. 28, A-8010 Graz, Austria
2. Department of Chemistry, Federal Urdu University of Arts, Science and Technology Gulshan-i-Iqbal Campus Karachi, Pakistan
Abstract
The absolute configuration (AC) of synthetic 4-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one was confirmed by comparison of the experimental circular dichroism with theoretical curves generated from the density functional theory (DFT) calculations. Initial analysis were carried out by Sybyl simulated annealing at force field MMFF94s.All the conformers were optimized by B3LYP/6-31G(d) level of theory. Electronic excitation energies (wavelength) and rotational strengths R (cgs) were calculated by time dependent density functional theory using density functional B3PW91 and bases set TZVP. Agreement between theoretical and experimental CD curves verified the R configuration of synthetic 4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one.
Keywords
n/a
Bond-Based 3D-Chiral Linear Indices: Theory and QSAR Applications to Central Chirality Codification
Theoretical Prediction of Antiproliferative Activity against Murine Leukemia Tumor Cell Line (L1210). 3D-Morse Descriptors and its Application in Computational Chemistry