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Vibrational analysis of Two Narcotic Compounds- Codeine and Morphine - A comparative DFT study | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Abstract

Vibrational analysis of Two Narcotic Compounds- Codeine and Morphine - A comparative DFT study

Author(s): Neeraj Misra*, Apoorva Dwivedi, Anoop Kumar Pandey and Sanjeev Trivedi

This work deals with the theoretical study on the molecular structure and vibrational spectra of two well known narcotics- Codeine and Morphine. The spectra were interpreted with the aid of normal mode analysis following full structure optimization based on the density functional theory and 6-311G + (d, p) basis set combination. A detailed interpretation of the infrared spectra of Morphine and codeine are reported in the present work. The similarities and differences between the vibrational analysis of the two molecules studied have been highlighted. The scaled theoretical wave numbers are in perfect agreement with the experimental values. The thermodynamic calculations related to the title compounds were also performed at B3LYP/6- 311G + (d, p) level of theory. The FT-Raman and FTIR spectra of Morphine have been taken from the literature.


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