Research Journal of Recent Sciences ________________________________________________ ISSN 2277 - 2502
Vol. 1(ISC-2011), 337-340 (2012)
Res.J.Recent.Sci.

Short Communication

Crystal structure optimization, Semi-empirical quantum chemical
calculations and Non-linear optical property of a thiazolo
[3, 2-a] pyrimidine derivative
Jotani Mukesh M.,1 and Baldaniya Bharat B.,2
1

Physics Department, Bhavan’s Sheth R. A. College of Science, Khanpur, Ahmedabad, Gujarat,INDIA
2
Chemistry Department, M. G. Science Institute, Navrangpura, Ahmedabad, Gujarat, INDIA

Available online at: www.isca.in
(Received 15th November 2011, revised 31th December 2011, accepted 24th January 2012)

Abstract
The crystal structure of the title molecule has been analyzed with the help of AM1 semi-empirical calculations to explain the crystal
packing effect and the results were compared with earlier DFT analysis. The electric dipole moment ( ) and static first and second
order hyperpolarizabilities ( and ) have been computed using Time Dependent Hartree Fock (TDHF) method incorporated in
MOPAC2009 program to inspect the microscopic non-linear optical behaviour of the title compound. This is in good agreement
with the experimentally measured second harmonic generation efficiency of the compound which is 0.36 and 4.17 times to those of
urea and KDP respectively, hence it suggests the non-linear optical behaviour of the material. The intramolecular charge transfer
interactions result during the HOMO-LUMO transitions observed from the calculated energy values.
Keywords: Second harmonic generation, dipole moment, hyperpolarizabilty, non-linear optical property.

References
1. Jotani M.M., Baldaniya B.B. and Jasinski J.P., Crystal
Structure of Ethyl (2Z, 5R)-2-benzylidene-7- methyl-3-
oxo-5-phenyl-2, 3-dihydro-5H-[1,3] Thiazolo [3,2-a]
Pyrimidine-6-carboxylate, J. Chem. Crystallogr., 39,
898-901 (2009)
2. Kurtz S.K. and Perry T.T., J. Appl. Phys., 39, 3798-
3813 (1968)
3. Stewart J.P., MOPAC2009, Stewart Computational
Chemistry, Version 8.351w web:http://OpenMOPAC.net
4. Suenaga M. Facio version 14.1.1 Computational
Chemistry environment for MOPAC, GAMES and
GAUSSIAN
5. Allouche A. R., Gabedit, A graphical user interface for
Computational Chemistry, J. of Comp. Chem.,
Doi:10.1002/jcc.21600, (2010)