The Energy of Rotational Barrier of C-N Bond in 2-Cyanoethyl Piperidine-1-Carbodithioate Via DNMR

Please enable javascript in your browser.

Khalili, Roya | 2013

3569 Viewed

Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 45114 (03)
University: Sharif University of Technology
Department: Chemistry Physical Chemistry
Advisor(s): Tafazzoli, Mohsen
Abstract:
In this project the energy of rotational barrier of C-N bond in 2-cyanoethyl piperidine-1-carbodithioate has been studied by using Dynamic Nuclear Magnetic Resonance spectroscopy. Spectra were taken at various temperatures in two different solvent; acetone and chloroform. For simulation of line-shape broadening SpinWorks software was used. This with two interfaces made possible simulation with two band-shape simulator programs; DNMR and MEXICO. The rate constants obtained from simulations were used for calculation of thermodynamic activation parameters (ΔG#. ΔH#. ΔS# and Ea#). The computational calculations were done by using Gaussian03 in several level and basis sets that are in good agreement with experimental value. ΔG# value for internal rotation around C-N bond in 2-cyanoethyl piperidine-1-carbodithioate molecule is obtained 13.92 kcal mol-1
Keywords:
Rotation Barrier ; 2-Cyanoethyl Piperidine-1-Carbodithioate ; Dynamic Nuclear Magnetic Resonance ; Gaussian Software

No TOC