2-(3-Methyl-4,5-Dihydro-1H-1,2,4-Triazol-5-One-4-yl-Azomethine)-Phenyl Cinnamate: Theoretical and Experimentical Properties (original) (raw)

The Eurasia Proceedings of Science Technology Engineering and Mathematics

Abstract

In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate was calculated according to Gaussian G09W software. These theoretical values were compared with experimental values and obtained the results are interpreted. For this purpose, firstly, 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate molecula were optimized using B3LYP/6-311G(2d,p) basis set. Bond angles, bond lengths, dihedral angles, dipole moments, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, mulliken charges and total energy of the molecule were calculated with B3LYP/6-311G(2d,p) basis set. UV-vis values in ethanol were calculated. In addition, Theoretically calculated IR values of this compound were calculated in gas phase. The calculated IR values are multiplied with appropriate scale factors and the values obtained according to B3LYP method is obtained using theoretica...

Fevzi AYTEMİZ hasn't uploaded this paper.

Let Fevzi know you want this paper to be uploaded.

Ask for this paper to be uploaded.