Synthesis and Vibrational Spectroscopic Investigation of Methyl L-Prolinate Hydrochloride: A Computational Insight |
| |
| Authors: | V Balachandran M Amaladasan S Velmathi |
| |
| Institution: | 1. P.G. &2. Research Department of Physics , Arignar Anna Government Arts College , Tiruchirappalli , India;3. Department of Chemistry , St. Joseph's College , Tiruchirappalli , India;4. Department of Chemistry , National Institue of Technology , Tiruchirappalli , India |
| |
| Abstract: | In our present work, methyl L-prolinate hydrochloride has been synthesized from L-proline amino acid and characterized by Fourier transform infrared and Fourier transform Raman spectra via experimental and computational methods. Ab initio Hartree-Fock and density functional theory (B3LYP) calculations have been made for the structure, and atomic charge distributions were also predicted for the title compound by using the 6-311++G(d,p) basis set. Predicted vibrational frequencies have been assigned and compared with experimental Fourier transform infrared and Fourier transform Raman spectra. The thermodynamic properties such as heat capacity, enthalpy, entropy, and Gibbs energy have been calculated at different temperatures. The calculated highest occupied molecular orbital and lowest unoccupied molecular orbital energy show the charge transfer behavior within the molecule. |
| |
| Keywords: | density functional theory Hartree-Fock highest occupied molecular orbital lowest unoccupied molecular orbital methyl L-prolinate hydrochloride synthesis thermodynamic functions |
|
|
