FTIR, FT-Raman and Quantum Chemical calculations of 3,5-dichlorosalicylic acid

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FTIR, FT-Raman and Quantum Chemical calculations of 3,5-dichlorosalicylic acid

Author:

C. YOHANNAN PANICKER1, HEMA TRESA VARGHESE2, K. RAJU3 and G. KRISHNAKUMAR3

Affiliation:

1Department of Physics, TKM College of Arts and Science, Kollam, Kerala (INDIA)
2Department of Physics, Fatima Mata National College, Kollam, Kerala (INDIA)
3Department of Physics, University College, Trivandrum, Kerala (INDIA)

Keyword:

DFT calculations, salicylic acid, IR, Raman

Issue Date:

August 2012

Abstract:

IR and Raman spectra of 3,5-dichlorosalicylic acid were recorded and analyzed. Using Gaussian03 set of quantum chemistry codes, the vibrational wavenumbers and corresponding vibrational assignments were examined theoretically. The results indicate that the SDD method is able to provide satisfactory results for predicting the vibrational wavenumbers. The predicted infrared intensities and Raman activities are reported.

Pages:

ISSN:

2319-8052 (Online) - 2231-3478 (Print)

Source:

Vol.24 - No.2

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C. YOHANNAN PANICKER1, HEMA TRESA VARGHESE2, K. RAJU3 and G. KRISHNAKUMAR3, "FTIR, FT-Raman and Quantum Chemical calculations of 3,5-dichlorosalicylic acid", Journal of Ultra Scientist of Physical Sciences, Volume 24, Issue 2, Page Number , 2016

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Available from: http://www.ultraphysicalsciences.org/paper/284/

This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License