These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations.
    Author: Prabhu T, Periandy S, Mohan S.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):566-74. PubMed ID: 21185771.
    Abstract:
    A combined experimental and theoretical study on molecular and vibrational structure of 2,3-dimethyl naphthalene (2,3-DMN) has been undertaken in the present work. The FTIR and FT Raman spectra of 2,3-DMN were recorded in the region 4000-100 cm(-1). The optimized geometries were calculated by HF and DFT (B3LYP) methods with 6-31++G (d, p), 6-311G (d, p) and 6-311++G (d, p) basis sets. The harmonic vibrational frequencies, infrared intensities and Raman activities of the 2,3-DMN were evaluated with these methods. After scaling the computational wave numbers are in very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of 2,3-DMN is presented. The effects of substitution of methyl group on the molecule have also been discussed.
    [Abstract] [Full Text] [Related] [New Search]