1Natubhai V. Patel College of Pure and Applied Sciences, Vallabh, Vidyanagar 388120, Gujarat, India
2Department of Physics, Sardar Patel University, Vallabh, Vidyanagar-388120, Gujarat, India
3Organic Synthesis Laboratory, M. G. Science Institute, Ahmedabad, Gujarat, India
*Corresponding author e-mail: fbdpatel@gmail.com
Online published on 11 September, 2014.
The molecular structure of 2-Amino-1(4-Bromo-phenyl)-5-oxo-4, 5-dihydro-1-H-pyrrole-3-carboxylic acid ethyl ester, has crystallographic parameters a =15.1482(59), b =7.7385(32), c =12.6585(50) Ǻ and β =114.697(0)°, crystallized in to monoclinic crystal system with space group P21/c. To determine total energy, molecular energies and atomic charge distributions and also to calculate bond lengths, bond angles and torsional angles of the title compound, ab initio and DFT calculations have been carried out by Gaussian-09 software performed at HF and B3LYP methods using the same basis set 6-311G*. The computed geometrical parameters are in good agreement with the experimental results.
Molecular structure, Crystal system, Total energy, Atomic charge distribution
