Volume 1, Issue 2 · IJARST · ISSN 2319-1783 / 2320-1126

Vibrational spectroscopic study of 2, 6- and 2, 7-dimethylnaphthalenes by Density functional theory.

Vibrational spectroscopic study of 2, 6- and 2, 7-dimethylnaphthalenes by Density functional theory. is an open-access, peer-reviewed research paper by Dasari Jagadeeswara Rao*1 ,Yajjala Ramakrishna1 ,Ch.V.Padmarao2 and B.Venkateswara Rao2, published in Volume 1, Issue 2 of the International Journal of Advanced Research in Science and Technology (IJARST), a UGC-approved journal (Print ISSN 2319-1783, Online ISSN 2320-1126).

Author

Dasari Jagadeeswara Rao*1 ,Yajjala Ramakrishna1 ,Ch.V.Padmarao2 and B.Venkateswara Rao2

Abstract

Abstract:

Fourier transform infrared and Fourier transform Raman spectra of 2, 6- and 2, 7-dimethylnaphthalenes in solid phase, have been investigated. The theoretical calculations of the vibrations of 2, 6- and 2, 7- dimethylnaphthalenes were performed by using density functional theory (DFT)-Beck3–Lee–Yang–Parr (B3LYP) levels with 6-31G* and 6- 311+G** basis sets. The complete assignments are performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics method (SQM) by using MOLVIB program. The computational frequencies are in good agreement with the observed results. The comparisons between the observed and calculated frequencies are shown.

DOI

https://doi.org/10.62226/ijarst20120231

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How do you cite this paper?

Dasari Jagadeeswara Rao*1 ,Yajjala Ramakrishna1 ,Ch.V.Padmarao2 and B.Venkateswara Rao2 — “Vibrational spectroscopic study of 2, 6- and 2, 7-dimethylnaphthalenes by Density functional theory..” International Journal of Advanced Research in Science and Technology (IJARST), Volume 1, Issue 2. DOI: https://doi.org/10.62226/ijarst20120231.

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