(Received: October 6, 2008; Accepted for publication: February 10, 2009; Advance publication: April 3, 2009)
(Note:Author for Correspondence: Neeraj Misra, B-981, sector-A, Mahanagar, Lucknow 226006, India) This work deals with a theoretical study of the molecular structure of colchicine. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by the ab initio Hartree-Fock method and the Density Functional B3LYP method employing 6-31G(d) as the basis set, and the vibrational studies were interpreted in terms of the potential energy distribution (P.E.D.). The internal coordinates were optimized repeatedly to maximize the P.E.D. contributions. A detailed interpretation of the infrared and Raman spectra of colchicine is reported. The scaled theoretical wave numbers are in perfect agreement with the experimental values. The FT-IR spectra of colchicine was recorded in solid phase, and the FT-Raman spectra of colchicine have been taken from the literature.
$B%-!<%o!<%I(B: FT-IR and FT-Raman Spectra, Molecular structure, P. E. D., Colchicine, Vibrational spectra
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