Vibrational spectroscopic and theoretical study of Barbituric acid  

Somi Sebastian¹, Hema Tresa Varghese², Y. Shena Mary² and C.Yohan³

¹Department of Electronics and Communication Engineering, Sree Budha College of Engineering, Pattoor, Alapuzha - 690 529 (India).

²Department of Physics, Fatima Mata National College, Kollam, Kerala (India).

³Department of Physics, TKM College of Arts and Science, Kollam, Kerala (India).

ABSTRACT:

The vibrational frequencies and corresponding vibrational assignments of barbituric acid are examined theoretically using the Gaussian03 set of quantum chemistry codes. Comparison of the observed IR and Raman spectra with the calculated values by density functional theory is found in agreement with the experimental data. Theoretical infrared intensities, Raman activities and first hyperpolarizability values are reported. The calculated geometrical parameters are in agreement with reported values.  

KEYWORDS:

IR; Raman; DFT; pyrimidine; hyperpolarizability

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Copy the following to cite this article: Sebastian S, Varghese H. T, Mary Y. S, Yohan C. Vibrational spectroscopic and theoretical study of Barbituric acid. Orient J Chem 2010;26(3).

Copy the following to cite this URL: Sebastian S, Varghese H. T, Mary Y. S, Yohan C. Vibrational spectroscopic and theoretical study of Barbituric acid. Orient J Chem 2010;26(3). Available from: http://www.orientjchem.org/?p=25230