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Research Article
Structure and vibrational analysis of 1-hydroxy naphthalene based on density functional theory calculations
Article first published online: 26 MAY 2009
DOI: 10.1002/jrs.2305
Copyright © 2009 John Wiley & Sons, Ltd.
1097-4555/asset/cover.gif?v=1&s=d2563a28f6ee44d20c855dfca1ce107304920493 "Journal of Raman Spectroscopy")
Additional Information
How to Cite
Krishnakumar, V. and Mathammal, R. (2009), Structure and vibrational analysis of 1-hydroxy naphthalene based on density functional theory calculations. J. Raman Spectrosc., 40: 1599–1604. doi: 10.1002/jrs.2305
Publication History
- Issue published online: 11 NOV 2009
- Article first published online: 26 MAY 2009
- Manuscript Accepted: 15 MAR 2009
- Manuscript Received: 19 SEP 2008
Keywords:
- 1-hydroxy naphthalene;
- density functional theory;
- FTIR spectra;
- FT-Raman spectra;
- vibrational spectra
Abstract
The solid phase mid-FTIR and FT-Raman spectra of 1-hydroxy naphthalene (HNP) were recorded in the regions 4000–400 and 4000–50 cm, respectively. The spectra were interpreted with the help of normal coordinate analysis following full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G** method and basis set combination. The results of the calculations were applied to simulate infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra. Copyright © 2009 John Wiley & Sons, Ltd.