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Structural, spectral and bioactivity scores of 5, 6 Dimethyl 1-H benzotriazole monohydrate: Experimental and DFT study

By: R Mini, T Joselin Beaula, P Muthuraja, V Bena Jothy

Key Words: DMBM, HOMO-LUMO, DFT, NBO, UV

Int. J. Biosci. 15(4), 545-554, October 2019.

DOI: http://dx.doi.org/10.12692/ijb/15.4.545-554

Certification: ijb 2019 0351 [Generate Certificate]

Abstract

Bioactive molecules are chemical molecules which produced by living organism that exert a biological effect on other organisms. Dimethyl 1-H Benzotriazole Monohydrate (DMBM) has been performed by the basis set of B3LYP/6-31(d,p) using DFT. Global minimum energy of 5,6 Dimethyl 1-H Benzotriazole Monohydrate is -551.095102444 a.u. Inter and intra-molecular hydrogen bonding are discussed by using Natural Bond Orbital (NBO) analysis. This result has the existence of strong N3….H15-O13 whose energy is about 0.11kJ/mol which supports the inter-molecular hydrogen bonding. Energy gap between the HOMO and the LUMO is 0.19891 eV. Natural Coordinate Analysis (NCA) has been used as the tool for Spectral interpretations. Red shifting by ~54cm-1 ascribed the level of inter-molecular N-H…O hydrogen bonding. Highly effective inhibition against Salmonella paratyphi with a zone diameter of 20mm. Optical transmittance has been performed using UV-visible absorption spectra. The maximum absorption and transmittance peak in the UV–vis spectrum predicts electronic transitions at 199nm and 243nm.

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Structural, spectral and bioactivity scores of 5, 6 Dimethyl 1-H benzotriazole monohydrate: Experimental and DFT study

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R Mini, T Joselin Beaula, P Muthuraja, V Bena Jothy.
Structural, spectral and bioactivity scores of 5, 6 Dimethyl 1-H benzotriazole monohydrate: Experimental and DFT study.
Int. J. Biosci. 15(4), 545-554, October 2019.
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