Molecular structure, vibrational spectra and NBO analysis of phenylisothiocyanate by density functional method

Journal of Molecular Structure: THEOCHEM

Volumn 863, Issue 1-3, 2008, Pages 44-49

  Mani, P ^a   Umamaheswari, H ^b   Dominic Joshua, B ^c   Sundaraganesan, N ^c  

^a HINDUSTAN INSTITUTE OF TECHNOLOGY AND SCIENCE   (India)

^b Srinivasa Institute of Technological and Management Studies   (India)

^c ANNAMALAI UNIVERSITY   (India)

Author keywords

Density functional theory; Hartree Fock; NBO; Phenylisothiocyanate; Vibrational spectra

Indexed keywords

EID: 47749123423     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.05.013     Document Type: Article

References (33)

1. Stephenson C.V., Coburn W.C., and Wilcox W.S. Spectrochim. Acta 17A (1961) 933
2. Whiffen D.H. J. Chem. Soc. 1350 (1956)
3. Chantry G.W., Nicol E.A., Harrison D.J., Bouchy A., and Roussy G. Spectrochim. Acta 30A (1974) 1717
4. Bouchy A., Roussy G., and Hebd Seances C.R. Acad. Sci. 227 (1973) 143
5. Sundaraganesan N., and Dominic Joshua B. Spectrochim. Acta 68A (2007) 771
6. Sundaraganesan N., Meganathan C., Anand B., Dominic Joshua B., and Lapouge C. Spectrochim. Acta 67A (2007) 830
7. Becke A.D. J. Chem. Phys. 98 (1993) 5648
8. Becke A.D. J. Chem. Phys. 104 (1996) 1040
9. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
10. Gaussian 03W Program, Gaussian Inc., Wallingford, CT, 2004.
11. T. Sundius, MOLVIB, A Programme for Harmonic Force Field Calculations, QCPE Programme No. 807, 1991.
12. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502
13. Doddamani S.B., Ramoji A., Yenagi J., and Tonannavar J. Spectrochim. Acta 67A (2007) 152
14. P. Mani, Ph.D. Thesis, Pondicherry University, 2002, p. 126.
15. MOLDEN. Available from: .
16. Zwarich R., Smolarck J., and Goodman L. J. Mol. Spectrosc. 38 (1971) 336
17. Sundaraganesan N., Umamaheswari H., Dominic Joshua B., Meganathan C., and Ramalingam M. J. Mol. Struct. (Theochem) 850 (2008) 84
18. Higuchi S. Spectrochim. Acta 30 (1974) 436
19. Socrates G. Infrared Characteristic Group Frequencies (2000), John Wiley, New York
20. Jakobsen R.J., and Bentley F.F. Appl. Spectrosc. 18 (1964) 82
21. Verdonck L., Vander Kelen G.P., and Eeckhant Z. Spectrochim. Acta 28A (1972) 51
22. Silverstein M., Clayton Basseler G., and Morill C. Spectrometric Identification of Organic Compounds (1981), Wiley, New York
23. Sundaraganesan N., Ayyappan S., Umamaheswari H., and Dominic Joshua B. Spectrochim. Acta 66A (2007) 17
24. Shanmugam R., and Sathyanarayana D. Spectrochim. Acta A 40 (1984) 764
25. Bellamy L.J. The Infrared Spectra of Complex molecules (1975), Chapmans and Hall, London
26. Rao C.N.R. Chemical Applications of Infrared Spectroscopy (1963), Academic Press, New York
27. Wysokinski R., Michalska D., Bienko D.C., Illakiamani S., Sundaraganesan N., and Ramalingam K. J. Mol. Struct. 791 (2006) 70
28. Roeges N.P.G. A Guide to the complete Interpretation of Infrared Spectra of Organic Structures (1994), Wiley, New York
29. Coates J. Encyclopedia of analytical chemistry. In: Meyers R.A. (Ed). Interpretation of Infrared Spectrum: A practical Approach (2000), John Wiley and Sons, Ltd, Chechester
30. Durig J.R., Sullivan J.F., and Attia G.M. Spectrochim. Acta 426 (1986) 75
31. Durig J.R., Fuirgis G.A., and Krutules K.A. J. Raman Spectrosc. 26 (1995) 475
32. Alcolea Palafox M. Int. J. Quantum Chem. 77 (2000) 661
33. Annama J., Daizy P., Abdullah K.I., Gabor K., Devanarayanam S., and Raman J. Spectroscopy 31 (2000) 1067