Dynamic NMR Study of  0-Ethyle Morpholine -4-Carbotioate

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Iravani, Maryam | 2010

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 40766 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Tafazzoli, Mohsen
Abstract:
The Barrier of the internal rotation around C-N bond in O-ethyle morpholine-4-carbotioate were calculated using dynamic NMR spectroscopy (DNMR) in DMSO solvent. 1H and 13C NMR spectra were recorded at different temperatures (295-350K). Band shape broadening patterns at coalescence regions were simulated to extract rate constants of NMR spectera. Transition state thermodynamic properties of internal rotation around C-N bond in O- ethyle morpholine -4- carbotioate are estimated: , , , . To assay reliability of the estimated values, transition state thermodynamic properties were calculated using PCM model at method and basis set B3LYP/6-311++G(d,p). Theoretical values of thermodynamic properties were found: , , , . The theoretical calculations were also applied to comparison of solution and gas phase properties.
Keywords:
Reaction Constant ; Internal Rotation ; Dynamic Nuclear Magnetic Resonance ; B3LYP ; O-Ethyle Morpholine-4-Carbotioat ; Polarized Continuum Model (PCM)

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