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Experimental spectroscopic studies and Hartee-Fock ab initio calculations of 2-bromo-4, 6-dinitro aniline | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

Experimental spectroscopic studies and Hartee-Fock ab initio calculations of 2-bromo-4, 6-dinitro aniline

Author(s): Munish K Yadav, Bandana Sharma

The FT-IR and FT-Raman spectra of 2-bromo-4, 6-dinitro aniline have been recorded in the region 4000-400 cm-1 and 2000-100cm-1, respectively. The molecular geometry and vibrational frequencies and intensity of 2-bromo-4, 6-dinitro aniline in the ground state have been calculated by using the Hartee-Fock method with 6-31+G (d, p) as the basis set. The optimized geometric bond lengths and bond angles were obtained using HF method. The harmonic vibrational frequencies were calculated and scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and experimental calculated frequencies are found to be in good agreement.


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