Dynamic NMR Study of Thibencarb (S-4-chlorobenzyl N,N-dimethyl Thiocarbamate)

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Alinia, Zahra | 2013

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 44425 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Tafazzoli, Mohsen
Abstract:
In this project, rotational barrier of C-N bond in thiobencarb (S-alkyl thiocarbamate) has been studied by HNMR spectroscopy. All the spectra were taken at different temperatures, and then by simulation of bandshape broadening pattern, rate constants for all temperatures were calculated. SpinWorks software was used for the simulation of line shape broadening which has two bandshape simulator programs, DNMR and MEXICO. The obtained rate constants were used to calculate the thermodynamic parameters of activation (ΔG‡, ΔH‡, ΔS‡ and Ea). Experimental ΔG‡298 value for thiobencarb was calculated 15.11kcalmol-1 and 15.86 kCalmol-1 in chloroform and acetone solvents respectively. The computational calculations were studied by the program Gaussian 09 in various levels and basis sets and results were in good agreement with experimental values
Keywords:
Dynamic Nuclear Magnetic Resonance ; Rotation Barrier ; Reaction Constant ; Thiobencarb ; Thermodynamic Parameters

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