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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Computational Study of C-Substituted Tetrazole Tautomers: Magnetic and Structural Based Degree of Aromaticity

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