Computational Study of C-Substituted Tetrazole Tautomers: Magnetic and Structural Based Degree of AromaticityJournal: International Journal of Science and Research (IJSR) (Vol.4, No. 3)
Publication Date: 2015-03-05
Authors : Joseph Lalhruaitluanga; Zodinpuia Pachuau;
Page : 1165-1168
Keywords : Tetrazole; Aromaticity; DFT; NICS; Bird index;
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.
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