DFT (LSDA, B3LYP and B3PW91) comparative vibrational spectroscopic analysis of α-acetonaphthone

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 76, Issue 1, 2010, Pages 12-21

  Govindarajan, M ^a   Ganasan, K ^b   Periandy, S ^c   Mohan, S ^d  

^a Avvaiyar Govt College Women   (India)

^b TBML College   (India)

^c Tagore Arts College   (India)

^d PRIST University   (India)

Author keywords

Acetonaphthone; B3LYP; B3PW91; DFT; FT IR; FT Raman

Indexed keywords

BASIS SETS; CARBON-OXYGEN BONDS; COMPARATIVE STUDIES; FORCE FIELD CALCULATIONS; FT-RAMAN; FTIR AND FT-RAMAN SPECTRA; METHYL GROUP; NORMAL COORDINATE; POTENTIAL ENERGY DISTRIBUTION; SIMULATED SPECTRA; STRUCTURE OPTIMIZATION; TITLE COMPOUNDS; VIBRATIONAL ASSIGNMENT; VIBRATIONAL BANDS; VIBRATIONAL FREQUENCIES; VIBRATIONAL SPECTROSCOPIC ANALYSIS; WAVE NUMBERS;

HYDROCARBONS; OXYGEN; RAMAN SPECTROSCOPY; SPECTROSCOPIC ANALYSIS; STRUCTURAL OPTIMIZATION;

DENSITY FUNCTIONAL THEORY;

NAPHTHALENE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; METHODOLOGY; QUANTUM THEORY; SPECTROSCOPY; VIBRATION;

COMPUTER SIMULATION; MODELS, MOLECULAR; NAPHTHALENES; QUANTUM THEORY; SPECTRUM ANALYSIS; VIBRATION;

EID: 77950518795     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.02.029     Document Type: Article

References (26)

1. Sittig E., and Marshall R. Pharm. Manuf. Encycl. 39 (1988) 177
2. Kumar G., and Tamim B. Process Chemistry in the Pharmaceutical Industry, vol. 2 (2007) pp. 142-145
3. Parr R.G., and Yang W. Density Functional Theory of Atoms and Molecules (1989), Oxford, New York
4. Jones R.O., and Gunnarson O. Rev. Mol. Phys. 61 (1989) 689
5. Ziegier T. Chem. Rev. 91 (1991) 651
6. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
7. Krishnakumar V., and Balachandran V. Spectrochim. Acta A 63 (2006) 464
8. Srivastava A., and Singh V.B. Indian J. Pure. Appl. Phys. 45 (2007) 714
9. Guo Y., Xue Y., De Zhu X., and Guo Sen Y. J. Mol. Struct. (Theochem.) 820 (2007) 40
10. Jalilian M.R., and Zahedi-Tabrizi M. Spectrochim. Acta A 69 (2008) 278
11. Tabrizi M.Z., Tayyari S.F., Tayyari F., and Behforouz M. Spectrochim. Acta A 60 (2004) 111
12. Rauhut G., and Pulay P. J. Phys. Chem. 99 (1995) 3093
13. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502
14. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-aham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03 (2003), Gaussian, Inc., Pitttsburgh, PA
15. Arslan H., and Algül O. Int. J. Mol. Sci. 8 (2007) 760
16. Jamróz M.H. Vibrational Energy Distribution Analysis VEDA 4, Warsaw (2004)
17. Dennington R.I., Keith T., Millam J., Eppinnett K., and Hovell W. Gauss View Version 3.09 (2003)
18. Fogarasi G., and Pulay P. J. Am. Chem. Soc. 114 (1992) 8191
19. Krishnakumar V., and John Xavier R. Indian J. Pure. Appl. Phys. 41 (2003) 597
20. Chandra S., Saleem H., Sundaraganesan N., and Sebastian S. Spectrochim. Acta A 74 (2009) 704
21. Jamroz M.H., Dobrowolski J.C., and Brzozowski R. J. Mol. Struct. 787 (2006) 172
22. Socrates G. Infrared and Raman Characteristic Group Frequencies-Tables and Charts. third ed. (2001), Wiley, New York
23. Mohan J. Organic Spectroscopy-Principles and Applications (2001), Narosa Publishing House, New Delhi
24. Karthikeyan B. Spectrochim. Acta 64 A (2006) 1083
25. Silverstein M., ClaytonBassler G., and Morrill C. Spectrometric Identification of Organic Compounds (1981), Wiley, New York
26. Arivazhagan M., Krishnakumar V., JohnXavier R., Ilango V., and Balachandran K. Spectrochim. Acta A 72 (2009) 941