Dynamic NMR Study of 2-Cyanoethyl-Pyrrolidine-1-Carbodithioate<br/>

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Dynamic NMR Study of 2-Cyanoethyl-Pyrrolidine-1-Carbodithioate

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 45641 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Tafazzoli, Mohsen
Abstract:
In this project rotational barrier of C-N bond in 2-Cyanoethyl-Pyrrolidine-1-Carbodithioate has been studied using DNMR spectroscopy. Spectra were taken at various temperatures, and then with simulation of bandshape broadening pattern, rate constants of exchanges were obtained for all temperatures. For simulation of line-shape broadening SpinWorks software was used,which 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 (ΔG#, ΔH#, ΔS# and Ea#). Experimental ΔG# value of 18.4 Kcal mol-1 for 2-Cyanoethyl-Pyrrolidine-1-Carboditioate in Tol-d8 and experimental ΔG# value of 17.9 for 2-Cyanoethyl-Pyrrolidine-1-Carboditioate in DMSO-d6 was obtained. The computational calculations were done by using Gaussian09 in several level and basis sets that are in good agreement with experimental value
Keywords:
Dynamic Nuclear Magnetic Resonance ; Reaction Constant ; B3LYP ; C-N Bond ; 2-Cyanoethyl Pyrolidine-1-Carbodithioate

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