Molecular Structure, Vibrational Spectra and Potential Energy Distribution of Colchicine Using ab Initio and Density Functional Theory
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概要
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(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.
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著者
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SIDDIQUI Shamoon
Department of Physics, Lucknow University
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DWIVEDI Apoorva
Department of Physics, Lucknow University
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PANDEY Anoop
Department of Physics, Lucknow University
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SINGH P.
Department of Physics, Lucknow University
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HASAN Tanveer
Department of Physics, Lucknow University
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JAIN Sudha
Department of Chemistry, Lucknow University
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MISRA Neeraj
Department of Physics, Lucknow University
関連論文
- Molecular Structure, Vibrational Spectra and Potential Energy Distribution of Colchicine Using ab Initio and Density Functional Theory
- Molecular Structure, Vibrational Spectra and Potential Energy Distribution of Colchicine Using ab Initio and Density Functional Theory