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.

• 日本コンピュータ化学会の論文
• 2009-12-25

著者

• SIDDIQUI Shamoon

  Department of Physics, Lucknow University

• DWIVEDI Apoorva

  Department of Physics, Lucknow University

• SINGH P.

  Department of Physics, Lucknow University

• HASAN Tanveer

  Department of Physics, Lucknow University

• MISRA Neeraj

  Department of Physics, Lucknow University

• Jain Sudha

  Department Of Chemistry Lucknow University

• Pandey Anoop

  Department Of Physics Lucknow University

• Misra Neeraj

  Department Of Physics Lucknow University

• Dwivedi Apoorva

  Department Of Physics Lucknow University

• Siddiqui Shamoon

  Department Of Physics Lucknow University

• Hasan Tanveer

  Department Of Physics Lucknow University

• Singh P.

  Department Of Physics Lucknow University

• SINGH P.

  Department of Anesthesia, AIIMS

関連論文

• Molecular Structure, Vibrational Spectra and Potential Energy Distribution of Colchicine Using ab Initio and Density Functional Theory
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