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

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Research Paper 01/11/2019
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Structural, spectral and bioactivity scores of 5,6 Dimethyl 1-H benzotriazole monohydrate: experimental and DFT study

R. Mini, T. Joselin Beaula, P. Muthuraja, V. Bena Jothy
Int. J. Biosci.15( 5), 548-561, November 2019.
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Bioactive molecules are chemical molecules which produced by living organism that exert a biological effect on other organisms. Benzotriazole derivatives are nitrogen containing bicyclic ring structure and have been confirmed for many biological activities, such as antibacterial, antifungal, anticancer, anti-inflammatory, analgesic, antimalarial and antitubercular activity. In the present work throws different derivatives of benzotriazole and their related   to biological activity. Benztriazole derivatives have effectively confirmed as antimicrobial activity. Bioactive molecule 5,6 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 0.11 kJ/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 ~54 cm-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 199 nm and 243 nm.


Andrew MyersG, Bryant YangH, Hou Chen. 2000. Transformation of Pseudoephedrine Amides into Highly Enantiomerically Enriched Aldehydes, Alcohols, and Ketones, Organic Syntheses 77, p 29-37.

Bettye SmithL, Tilman SchäfferE, Mario Viani James, ThompsonB, Neil FrederickA, Johannes Kindt, Angela Belcher, Galen Stucky D, Daniel Morse E, Paul Hansma K.1999. Molecular mechanistic origin of the toughness of natural adhesives, fibres and composites, Nature, 399, p 761–763.

Gisi U, Sierotzki H, Cook A, Mc Caffery A. 2002. Mechanisms influencing the evolution of resistance to Qo inhibitor fungicides, Pest Management Science 58, p 859–867.

Jorge MantecónD. 2009. Control of potato early blight with triazole fungicide using preventive and curative spraying, or a forecasting system, Ciencia e Investigación Agraria 36(2), p 291-296.

Klix MB, Verreet JA, Beyer M. 2007. Comparison of the declining triazole sensitivity of Gibberellazeae and increased sensitivity achieved by advances in triazole fungicide development, Crop Protection 26, p 683-690.

Kolesov Geiger. 2000. The orientation and vibrational states of H2O in synthetic alkali-free beryl, Physics and Chemistry of Minerals 27(8), p 557–564.

Leszek Kalinowski, Anna Janaszak-Jasiecka, Anna Siekierzycka, Sylwia Bartoszewska, Marcin Woźniak, Dawid Lejnowski, James, F Collawn, Rafal Bartoszewski. 2016.  Posttranscriptional and transcriptional regulation of endothelial nitric-oxide synthase during hypoxia: the role of microRNAs, Cellular & Molecular Biology Letters 21(16).

Łowicki Daniel Huczyński A, Ratajczak-Sitarz M, Katrusiak A, Stefańska J, Brzezinski B, Bartl F. 2009. Structural and antimicrobial studies of a new N-phenylamide of monensin A complex with sodium chloride, Journal of Molecular Structure, 923, p 53–59.

Nandini G, Sathyanarayana DN. 2004. Ab initio studies of solvent effect on molecular conformation and vibrational spectra of diacetamide, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 60(5), p 1115-1126.

Paul Von Ragué Schleyer. 2001. Introduction:  Aromaticity, Chemical Reviews 101(5), p 1115-1118.

Paul Von Ragué Schleyer. 2005. Introduction:  Delocalization Pi and Sigma, Chemical Reviews, 105(10), p 3433-3435.

Réti F, Bertóti I, Mink G Varsányi G. 1990. On the surface thermodynamics of γ-Al2O3 derived from the reaction with chlorine, Solid State Ionics 44, p 33-39.

Sathyanarayana DN. 2004. Vibrational Spectroscopy: Theory and Applications, New Age International Publishers, New Delhi.

Silverstein RM, Webster FX. 1998. Spectrometric Identification of Organic Compounds, 6th Edition, John Wiley & Sons, New York.

Silverstein RM, Webster FX.2003, Spectrometric Identification of Organic Compounds, John Wiley and Sons, New York.

Sundius T. 2002. ‘Scaling of ab initio force fields by MOLVIB’, Vibrational Spectroscopy 29, p 89-95.