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Absolute Configuration of 4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one by Circular Dichroism
Published: 26 November 2008 by MDPI in The 12th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
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.