Investigation of Internal Rotation About C-N Bond in 4- (phenylacetyl) morpholine by Dynamic Nuclear Magnetic Resonance Spectroscopy

Please enable javascript in your browser.

Bazargani Gilani, Mahdieh | 2009

2741 Viewed

Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 40093 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Tafazzoli, Mohsen
Abstract:
In this project, 13 C nuclear magnetic shielding constants and also hindered internal rotation about C-N bond in compound 4 -(phenylacetyle) morpholine are investigated The Factorial Design method was used to obtain the best solution for chemical shift computations and comparison made out in two levels (HF and B 3 LYP). Consequently the (B 3 LYP) method own better data. 13 C NMR 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 . For obtaining the thermodynamic activation parameters Gaussian 98 program was used, resulting # 298 DG value in toluene 16/ 29 kcal/mol, and Gaussian 03 was utilized for chemical shift data.
Keywords:
Dynamic Nuclear Magnetic Resonance ; Internal Rotation ; Factorial Design ; 4- (Phenylacetyl)Morpholine

No TOC