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Study of Conformational of Fentanyl by Quantum Mechanic Methods

Malekjalali, Mahshid | 2016

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 49009 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Tafazzoli, Mohsen
  7. Abstract:
  8. The study of energy and structure of fentanyl was performed by using quantum mechanical calculations method of Density Functional Theory(DFT) at the computational level B3 L YP and the basis set 6-311++G^(**). Proton-proton and proton-carbon coupling constants were computed around dihedral angles  and . All Karplas equation indicating the relation between coupling constants (namely 〖(_^"1" )"J" 〗_"CH" ^ ، 〖(_^"2" )"J" 〗_"HH" ^ ، 〖(_^"2" )"J" 〗_"CH" ^ ، 〖(_^"2" )"J" 〗_"CH" ^ ، 〖(_^"3" )"J" 〗_"CH" ^ ، 〖(_^"3" )"J" 〗_"HH" ^ and appropriate dihedral angles were extracted. The impact of three water solvents, dimethyl sulfoxide, and carbon tetrachloride with different polarity on the values of energy and structural parameters were investigated based on PCM model. The values of coupling constants both at the presence of water solvents and carbon tetracholoride, and gas phase were computed. Simulation of solvent environment revealed that solvent has significant impacts on the values of one-bondcoupling constants and two-bandscoupling constants; however, these impacts upon the values of three-bondscoupling constants could be neglected. Increased istability was observed in water solvent compared to carbon tetrachloride. Solvent environment led to the change in bonds lengths by 1 A°(the maximum difference in bond angles)
  9. Keywords:
  10. Fentanyl ; Density Functional Theory (DFT) ; Spin-Spin Coupling ; Coupling Constant ; Karplus Equation ; Quantum Computation

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