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...
Cataloging briefStudy 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...
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