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fentanyl
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Study of Conformational of Fentanyl by Quantum Mechanic Methods
, M.Sc. Thesis Sharif University of Technology ; Tafazzoli, Mohsen (Supervisor)
Abstract
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...