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  • Know Res., 2015, 2(2),  pp 108-111  

    DOI:10.7598/kor2015.142

    Research Article

    Computational Study of 5-[(4-Bromophenyl)acetamido]- 2-(4-tert-butylphenyl)benzoxazole

  • J.B. BHAGYASREE1, JADUSAMUEL1, C. YOHANNANPANICKER2
  • 1Department of Chemistry, Mar Ivanios College, Nalanchira, Trivandrum, Kerala, India
    2Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India
  • Abstract

    Ab-initio quantum mechanical method is at present widely used for simulating infrared spectrum. Such simulations are indispensable tools to perform normal coordinate analysis so that modern vibrational spectroscopy is unimaginable without involving them. The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 5-[(4-Bromophenyl) acetamido]-2-(4-tert-butylphenyl)benzoxazole have been investigated experimentally and theoretically using Gaussian09 software package. The HOMO and LUMO analysis have been used to the stability index of compounds. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives

    Keywords

    Benzoxazole, IR, Antimicrobial, NBO, HOMO and LUMO

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