Journal
JOURNAL OF COMPUTER CHEMISTRY-JAPAN
Volume 8, Issue 2, Pages 59-71Publisher
SOC COMPUTER CHEMISTRY, JAPAN
DOI: 10.2477/jccj.H2028
Keywords
FT-IR and FT-Raman Spectra; Molecular structure; P. E. D.; Colchicine; Vibrational spectra
Categories
Funding
- Muslim Association for the Advancement of Science MAAS, Aligarh
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available