ISSN: 2249-9504
CAS CODEN: IJPCDX

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Google Scholar citation report
Citations : 3566

International Journal of Pharmaceutical, Chemical and Biological Sciences received 3566 citations as per google scholar report

International Journal of Pharmaceutical, Chemical and Biological Sciences peer review process verified at publons

INVESTIGATION OF THEORETICAL PROPERTIES OF NOVEL 1-(MORPHOLINE-4-YL-METHYL)-3-METHYL -4-(4-ETHOXYBENZYLIDENAMINO)-4,5-DIHYDRO -1H-1,2,4-TRIAZOL-5-ONE MOLECULE

Abstract

Author(s): Gül Kotan1* and Haydar Yüksek2

In this study, 1-(morpholine-4-yl-methyl)-3-methyl-4-(4-ethoxybenzylidenamino)-4,5-dihydro-1H1,2,4-triazol-5-one was synthesized from the reaction of 3-methyl-4-(4-ethylbenzylidenamino)-4,5- dihydro-1H-1,2,4-triazole-5-one with morpholine and formaldehyde and characterized by IR, 1HNMR, 13C-NMR spectral data. Then, the atomic structure of compound has been optimized using B3LYP/631G(d) and HF/631G(d) basis set. 1H-NMR and 13C-NMR isotropic shift values, IR absorption frequencies, bond angles, bond lengths, dipole moments, mulliken charges, HOMOLUMO energies and total energy of the compound with both methods were calculated theoretically by using the program package Gaussian G09W. In addition, IR, 1H-NMR, 13C-NMR theoretical spectral data were compared with specific experimental data.

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