Density Functional Theory and IR Spectroscopic Study of Carboxyl Group
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
Download this article as:
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
