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Research Paper | Chemistry | India | Volume 4 Issue 3, March 2015
Computational Study of C-Substituted Tetrazole Tautomers: Magnetic and Structural Based Degree of Aromaticity
Joseph Lalhruaitluanga | Zodinpuia Pachuau
Abstract: This study focused on the influence of substitution on the degree of aromaticity of tetrazole tautomers. All the structures were fully optimised at the DFT B3lyp (three parameter hybrid functional of Becke using Lee-Yang-Parr correlation function) method incorporating various basis sets. Interesting results were obtained regarding aromatic properties for the 1H- and 2H-Tetrazole isomers substituted with the selected substituents. Magnetic and Geometry based degree of aromaticity show strong aromatic character.
Keywords: Tetrazole, Aromaticity, DFT, NICS, Bird index
Edition: Volume 4 Issue 3, March 2015,
Pages: 1165 - 1168
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Research Paper, Chemistry, India, Volume 11 Issue 1, January 2022
Pages: 1319 - 1324Design, Molecular Docking, DFT and Antimicrobial Studies of Novel Benzimdazole Derivatives
A. Adhilakshmi | S. Darlin Quine
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Research Paper, Chemistry, India, Volume 10 Issue 11, November 2021
Pages: 1428 - 1434Synthesis of a Novel5, 7-Dichloroto-2-(3, 4-Dimethoxyphenyl)-8-Hydroxy-4h-Chromen-4-One, its Characterization and DFT Study
Nirwan Ramesh Shankar