کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1233099 | 968804 | 2011 | 9 صفحه PDF | دانلود رایگان |
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.
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 78, Issue 2, February 2011, Pages 566–574