Dynamic NMR Study of Ethyle-4-Morpholine-Carbotiate

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Yavari, Shadi | 2010

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 40388 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Tafazzoli, Mohsen
Abstract:
In this project rotational barrier around the C-N bond in 4-ethyle-morpholine- carboxylate has been studied using DNMR spectroscopy. Spectra were taken at variable temperature, and then with simulation of bandshape broadening pattern at coalescence region, rate constants of exchange were obtained for all temperatures. For simulation of line-shape 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 simulations, were used for calculation of thermodynamic activation parameters (∆G#, ∆H#, ∆S# and Ea). ∆G# 298 value of 13.66 Kcal/mol for 4-ethyle-morpholine- carboxylate in CHCl3 was obtained
Keywords:
Reaction Constant ; 4-Ethyle-Morpholine-Carboxylate ; Dynamic Nuclear Magnetic Resonance ; B3LYP

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