Growth And Characterization With Molecular Modeling Studies Of Benzotriazole Salicylic Acid (Bsa) Single Crystal

P.Sathya, N.Karthikeyan

Department of physics, Anna University, Chennai – 25

Benzotriazole salicylic acid (BSA) single crystal was grown by slow evaporation solution growth method. The grown crystal was confirmed by single crystal X-ray diffraction analysis. The BSA compound crystallises in monoclinic system with space group P21/n which is recognized as centro-symmetric nature. The lattice parameters were obtained as a = 13.80(7) Å, b = 5.41 (1) Å, c = 16.66 (2) Å, α = 90°, β = 102.27 (3) °, γ = 90°, V = 1216 (4) Å3. The vibrational spectroscopy (FT-IR and Raman spectra) of BSA compound has been studied under both theoretically and experimentally. The optimized geometrical parameters of BSA obtained by B3LYP/6-31g(d,p) density functional calculations. The HOMO and LUMO energy values were calculated along with their plot has been presented to understand the charge transfer occurring within the compound. Molecular electrostatic potential (MEP) surface map, hyperpolarisability and dipolemoment were calculated. Number of protons was identifying by 1H NMR spectrum. The material is thermally stable up to 134°C and the compound starts to decompose at 216°C. The biological activities of BSA molecule have also been explored as a best potential inhibitor of Bacillus cereus bacteria. These findings may guide to design new triazole compounds with interesting biological activity.

Key words: Single crystal, X-ray, FTIR

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