Vibrational Spectroscopic Studies and Dft Calculations of 4-Hydroxyacetanilide

Abstract
Keywords
Introduction
Materials and Methods
Results
Discussion
Conclusion
Acknowledgement
Funding Sources
Conflict of Interest
Data Availability Statement
Ethics Statement
References

Article | Open Access

Vibrational Spectroscopic Studies and Dft Calculations of 4-Hydroxyacetanilide

Volume 5, Number 1

K. Raju¹, G.Gopkumar¹, G. Krishnakumar¹, Hema Tresa Varghese² and C. Yohannan Panicker³*

¹Department of Physics, University College, Trivandrum (India)

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

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

DOI : http://dx.doi.org/10.13005/msri/050110

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ABSTRACT:

A complete vibrational spectrum analysis of 4-hydroxyacetanilide is performed. The wavenumbers are calculated on the basis of density functional theory using B3LYP/6-31G* basis set.Vibrational analysis indicates that the lowering of stretching wavenumbers of methyl group due to electronic effects simultaneously caused by inducation and hyperconjugation is due to the presence of the oxygen atom. Comparison of the observed fundamental vibrational wavenumbers of 4-hydroxyacetanilide with calculated results is found in agreement with the experimental data. The predicted infrared intensities and force constants are reported.

KEYWORDS:

DFT; Infrared; Raman; hyperconjugation

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