In this project rotational barrier of C-N bond in Ethyl N-(pyrrolidine carbotioate) has been studied using DNMR spectroscopy. Spectra were taken at various temperatures, and then with simulation of bandshape broadening pattern, rate constants of exchanges were obtained for all temperatures. For simulation of line-shape broadening SpinWorks software was used,which with two interfaces made possible simulation with two bandshape simulator programs, DNMR and MEXICO. The rate constants obtained from simulations, were used for calculation of thermodynamic activation parameters (?G#, ?H#, ?S# and Ea#).Experimental ?G# 298value(Experimental) of 18.3 Kcal/mol for Ethyl N-(pyrrolidine...
In this project rotational barrier of C-N bond in Ethyl N-(pyrrolidine carbotioate) has been studied using DNMR spectroscopy. Spectra were taken at various temperatures, and then with simulation of bandshape broadening pattern, rate constants of exchanges were obtained for all temperatures. For simulation of line-shape broadening SpinWorks software was used,which with two interfaces made possible simulation with two bandshape simulator programs, DNMR and MEXICO. The rate constants obtained from simulations, were used for calculation of thermodynamic activation parameters (?G#, ?H#, ?S# and Ea#).Experimental ?G# 298value(Experimental) of 18.3 Kcal/mol for Ethyl N-(pyrrolidine...