Abstract

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

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.

Carboxyl group; DFT calculations; IR

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