Band envelope study of vapour phase FTIR spectra of acetamide aided by DFT

Journal of Molecular Structure

Volumn 920, Issue 1-3, 2009, Pages 327-331

  Pal, Chandramadhab ^a  

^a RK Mission Vidyamandira ^*  (India)

Author keywords

Band envelope; Barrier to internal rotation; Internal rotor; PR separations; Tilt angle; Vibrational modes

Indexed keywords

ELECTRIC DIPOLE MOMENTS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; INFRARED SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; PROGRAMMING THEORY; ROTATION; ROTORS; SEPARATION; SULFUR COMPOUNDS;

BAND ENVELOPE; BARRIER TO INTERNAL ROTATION; INTERNAL-ROTOR; PR SEPARATIONS; TILT ANGLE; VIBRATIONAL MODES;

DENSITY FUNCTIONAL THEORY;

EID: 59749103019     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.11.022     Document Type: Article

References (32)

1. Sujuki I. Bull. Chem. Soc. 35 (1962) 1279
2. Uno T., Machida K., and Saito Y. Bull. Chem. Soc. Jpn. 42 (1969) 897
3. Uno T., Machida K., and Saito Y. Spectrochim. Acta 27A (1971) 33
4. Kitano M., and Kuchitsu K. Bull. Chem. Soc. Jpn 46 (1973) 3048
5. Kydd R.A., and Dunham A.R.C. J. Mol. Struct. 69 (1980) 79
6. Sugawara Y., Hirakawa A.Y., Tsuboi M., Kato S., and Morokuwa K. J. Mol. Spectrosc. 115 (1986) 21
7. Hansen E.L., Larsen N.W., and Nicolaisen F.M. Chem. Phys. Lett. 69 (1980) 380
8. Knudsen R., Sala O., and Hase Y. J. Mol. Struct. 321 (1994) 187
9. Ganeshrinivas E., Satyanarayana D.N., Machida K., and Miwa Y. J. Mol. Struct. (Theochem) 361 (1996) 217
10. Kojima T., Yano E., Nakagwa K., and Tsunekawa S. J. Mol. Spectrosc. 112 (1985) 494
11. Kojima T., Yano E., Nakagwa K., and Tsunekawa S. J. Mol. Spectrosc. 122 (1987) 408
12. Suenram R.D., Golubiatnikov G.Tu., Leonov I.I., Hougen J.T., Ortigoso J., Kleiner I., and Fraser G.T. J. Mol. Spectrosc. 208 (2001) 188
13. Yamaguchi A., Hagiwara S., Odashima H., Takagi K., and Tsunekawa S. J. Mol. Spectrosc. 215 (2002) 144
14. Nasr S. J. Chem. Phys. 115 (2001) 6569
15. Niu S., Li G.M., Zingaro R.A., Reibenspies J.H., and Ichiye T. Heteroatom Chem. 13 (2002) 380
16. Samdal S. J. Mol. Struct. 440 (1998) 165
17. Kang Y.K. J. Phys. Chem. B 104 (2000) 8321
18. Kang Y.K., and Park H.S. J. Mol. Struct. (Theochem) 676 (2004) 171
19. Seth-Paul W.A., and Dijkstra G. Spectrochim. Acta 23A (1967) 2861
20. Ueda T., and Shimanouchi T. J. Mol. Struct. 28 (1968) 350
21. Frisch M.J., et al. Gaussian 03 (2003), Gaussian, Inc., Pittsburgh, PA
22. Becke A.D. J. Chem. Phys. 98 (1993) 1372
23. Lee C., Yang W., and Parr R.G. Phys. Rev. B37 (1998) 785
24. Perdew P.J., and Wang Y. Phys. Rev. 45 (1992) 13244
25. Meighan R.M., and Cole R.H. J. Phys. Chem. 68 (1964) 503
26. Frisch M.J., Pople A.J., and Binkley J.S. J. Chem. Phys. 80 (1984) 3265
27. Gordy W., and Cook R.L. Microwave Molecular Spectra (1984), Wiley, New York
28. Pierce L., and Hayashi M. J. Chem. Phys. 35 (1961) 479
29. van der Veken B.J. In: Durig J.R. (Ed). Vibrational Spectra and Structure vol. 15 (1986), Elsevier, Amsterdam 314-380
30. Pal C.M., Bala S.S., Panja P.K., and Ghosh P.N. J. Mol. Struct. 189 (1988) 287
31. Ha T.K., Pal C.M., and Ghosh P.N. Spectrochim. Acta 48A (1992) 1083
32. Watson J.K.G. In: Durig J.R. (Ed). Vibrational Spectra and Structure vol. 6 (1977), Marcel Dekker, N.Y 1-89