Density Functional Theory and IR Spectroscopic Study of Carboxyl Group

C. Yohannan Panicker¹*, Hema Tresa Varghese² and Asha Chandran³

¹Department of Physics, TKM College of Arts and Science, Kollam - 691 005 (India).

²Department of Physics, Fatima Mata National College, Kollam - 691 001 (India).

³Department of Chemistry, TKM College of Arts and Science, Kollam - 691 005 (India).

Corresponding author E-mail: cyphyp@rediffmail.com

ABSTRACT:

The C=O stretching frequencies of compounds containing carboxylic group are calculated theoretically using Gaussian03 software at the density functional level and compared with experimental values.  The C=O bond lengths are also nearly same for all compounds. The nature of substitution in the molecules affect the C=O stretching frequencies. The in-plane OH deformation bands and C-O stretching frequencies are also found to be in agreement with the theoretical results.

KEYWORDS:

Carboxyl group; DFT calculations; IR

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Copy the following to cite this article: Panicker C. Y, Varghese H. T, Chandran A. Density Functional Theory and IR Spectroscopic Study of Carboxyl Group. Orient J Chem 2011;27(4).

Copy the following to cite this URL: Panicker C. Y, Varghese H. T, Chandran A. Density Functional Theory and IR Spectroscopic Study of Carboxyl Group. Orient J Chem 2011;27(4). Available from: http://www.orientjchem.org/?p=24331