Dynamic NMR Study of Ethyl N-(pipyridin  carbotioate)

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Mehrabpoor, Masumeh | 2011

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 42572 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Tafazzoli, Mohsen
Abstract:
In this project rotational barrier around the C-N bond in Ethyl N-(pipyridin carbotioate) has been studied by using DNMR spectroscopy. Spectra were taken at various temperatures , and then with simulation of bandshape broadening pattern at coalescence region, the exchange rate constant of were obtained for all temperatures. For simulation of line-shpe broadening Spinworks software was used, that with two interfaces made possible simulation with two bandshape simulator programs, DNMR and MEXICO. The rate constants obtained from the simulation were used for calculation of thermodynamic activation parameters ( ?G#, ?H#, ?S# and Ea ). ?G# 298 of 16/08 kcal / mol for Ethyl N-(pipyridin carbotioate) in toluene was obtained
Keywords:
Dynamic Nuclear Magnetic Resonance ; Reaction Constant ; B3LYP ; C-N Bond ; Ethyl N- (Pipyridin Carbotioate)

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