Theoretical and Experimental İnvestigation of  C-n İnternal Rotation in Ethyl Tetrahydro-1(2H)-Pyridine Carbdithioate and Ethyl 1-pyrrolidine Carbodithioate by Dynamic Nuclear Magnetic Resonance Spectroscopy

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Sanavi Hosseini, Mohammad Reza | 2009

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 39061 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Tafazzoli, Mohsen
Abstract:
In this project, investigation of C-N internal rotation in ethyl tetrahydro-1(2H)-pyridine carbdithioate and ethyl 1-pyrrolidine carbodithioate were investigated by dynamic nuclear magnetic resonance spectroscopy. The 1HNMR and 13CNMR spectra were taken at the variable tempratures around the coalescence temprature. Thermodynamic parameters were calculated by analysing the spectra and the outcomes were compared by the theoretical results. For ethyl tetrahydro-1(2H)-pyridine carbdithioate ∆G‡ was 14.3 (kcal/mol) and for ethyl 1-pyrrolidine carbodithioate ∆G‡ was 17.0 (kcal/mol) which were in accordance with the theoretical results. The analysis were done by the Spinworks program which utilised DNMR3 and MEXICO programs. For obtaining the theoretical thermodynamic parameters the Gaussian 98 were used
Keywords:
Dynamic Nuclear Magnetic Resonance ; Reaction Constant ; Ethyl Tetrahydro-1 (2H) - Pyridine Carbodithioate ; Ethyl 1-Pyrrolidine Carbodithioate

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