Computational study of 3-pyridine carboxaldehyde

S. MARY Y¹, P.S. AMALA DEVI², M. NAIR¹, P. GEETHA³, H.T. VARGHESE4, K. RAJU¹ and C.Y. PANICKER5*

¹Department of Physics, Univeristy College, Thiruvananthapuram (India). ²Department of Physics, S.N.College, Chempazhanthy, Thiruvananthapuram (India). ³Department of Physics, Govt. Arts and Science College, Calicut, Kerala (India). 4Department of Physics, Fatima Mata National College, Kollam - 691 001 (India). 5Department of Physics, TKM College of Arts and Science, Kollam - 691 005 (India).

Received on January 01, 2010 and accepted on February 05, 2010

ABSTRACT

The vibrational wavenumbers of 3-pyridine carboxaldehyde were calculated using Gaussian03 software package at different levels and the fundamental modes are assigned. The predicted infrared and Raman activities are reported. The first hyperpolarizability is calculated and the title compound is an attractive object for future studies of non linear optics. The calculated wavenumbers are in agreement with the reported experimental values.

Keywords : HF, DFT calculations, hyperpolarizability.