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Measuring of the Barrier around of the C-N Band in the Molecule of 2-Cyano Ethyl Morpholine-4-Carbo Dithioate by DNMR

Rezghi Rami, Parisa | 2013

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 44403 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Tafazzoli, Mohsen
  7. Abstract:
  8. In this research, the barrier around C-N bond in the molecule of 2-cyano ethyl morpholine-4-carbo dithioate was calculated by dynamic NMR. The 1H-NMR spectra of sample were recorded between temperatures of 240-332 K and 240-328 K in chloroform and acetone solvents, respectively. By analyzing the spectra by SpinWorks software, thermodynamic parameters (ΔG# , ΔH# , ΔS# ) extracded and compared with the data of quantum calculations . In quantum calculations, we compared data in two level (HF and B3LYP ).Consequently, the data of B3LYP method was better .Experimental ΔG# for internal rotation around C-N bond in 2-cyano ethyl morpholine-4-carbo dithioate was 14.04 kcal mol -1 and compared to 14.7 kcal mol-1 which were in good agreement
  9. Keywords:
  10. Dynamic Nuclear Magnetic Resonance ; Rotation Barrier ; Thermodynamic Parameters ; C-N Bond ; 2-Cyano Ethyl Morpholine-4-Carbo Dithioate

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