Your browser doesn't support javascript.
loading
FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid.
Swaminathan, J; Ramalingam, M; Sethuraman, V; Sundaraganesan, N; Sebastian, S; Kurt, M.
Afiliação
  • Swaminathan J; Department of Chemistry, Periyar Maniammai University, Vallam, Thanjavur, India.
Article em En | MEDLINE | ID: mdl-19897407
Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 6-aminopenicillanic acid were carried out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311G(d,p) basis set. The optimized geometrical parameters obtained by HF and DFT calculations are in good agreement with experimental X-ray data. A detailed interpretation of the infrared spectra has also been reported. The theoretical IR and Raman spectrograms have been constructed and compared with the experimental FT-IR and FT-Raman spectra. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The thermodynamic parameters have also been computed.
Assuntos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Análise Espectral Raman / Espectroscopia de Infravermelho com Transformada de Fourier / Ácido Penicilânico Idioma: En Ano de publicação: 2010 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Análise Espectral Raman / Espectroscopia de Infravermelho com Transformada de Fourier / Ácido Penicilânico Idioma: En Ano de publicação: 2010 Tipo de documento: Article