FTIR, FTR Spectral Analysis and DFT Calculations of 1, 8-Dimethyl Naphthalene

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ABSTRACT. Solid phase FTIR and FT-Raman spectra of 1, 8-dimethylnaphthalene have been recorded in the region 3700-50 cm-1. The spectra were interpreted with aid of normal coordinate analysis based on DFT using standard B3LYP/6-31G basis sets. After scaling there is good agreement between observed and calculated frequencies. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.

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Edited by:

D. Rajan Babu

Pages:

371-375

Citation:

V. Pouchaname et al., "FTIR, FTR Spectral Analysis and DFT Calculations of 1, 8-Dimethyl Naphthalene", Advanced Materials Research, Vol. 584, pp. 371-375, 2012

Online since:

October 2012

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[1] Robert Alexander, Robert Kagi , Peter Sheppard, Nature 308 (1984) 442 – 443.

[2] Matthew Thomas, Senior Capstone Seminar, Capstone Celebration Symposium, PLU Chemistry Department, (2007).

[3] M.J. Frisch, J.A. Pople et al, Gaussian 09, Revision B. 01, Gaussian Inc., Pittsburgh, PA, (2009).

[4] A. D. Becke, J. Chem. Phys. 98 (1993) 5648-5653.

[5] C. Lee, W. Yang, P. G. Parr, Phys. Rev. B 37 (1998) 785-791.

[6] MehmetKarabacak, DilekKaragoz, MustafaKurt. Spectrochim Acta72A (2009) 1076-1083.

[7] J. Swaminathan, M. Ramalingam, N. Sundaraganesan, Spectrochim Acta 71A (2009) 1776.

[8] E.B. Wilson, J.C. Decius, P.C. Cross, Molecular vibrations, Dover Publ. Inc., NewYork. (1980).

[9] David Bright, Ian E. Maxwell, and Janjaap de Boer, J.C.S. Perkin I1, (1973).

[10] Prasanta Das, E. Arunan, Puspendu K. Das, Vib. Spectrosc 47 (2008).

[11] M. Silverstein, G. Clayton Basseler, C. Morill, Spectrometric Identification of Organic Compounds, Wiley, New York, (1981).

[12] V. Krishnakumar, N. Prabavathi, Spectrochim Acta 72A (2009) 743-751.

[13] N. Sundaraganesan, C. Meganathan, Mustafa Kurt. J. Mol. Struct 891 (2008) 284-291.

[14] B. Smith, Infrared spectral interpretation, A Systematic Approach, CRC Press, Washington, DC, (1999).

[15] R.K. Goel, S.K. Sharma, S.N. Sharma, Indian J. Pure and Apl. Phys., 21: 1, (1983) 61.

[16] George, Infrared and Raman characteristics Group Frequencies, Tables and charts, third edition, Willey Chichester, (2011).

[17] C.P. Dwivedi, S.N. Sharma, Indian J. Pure and Appl. Phys. II (1973) 447-452.