Theoretical Raman and infrared spectra, and vibrational assignment for para-halogenoanilines: DFT study

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 68, Issue 3, 2007, Pages 948-955

  Wojciechowski, Piotr M ^a   Michalska, Danuta ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

DFT calculations; Halogenoanilines; Infrared spectra; Raman spectra; Vibrational assignment

Indexed keywords

HALOGENOANILINES; VIBRATIONAL ASSIGNMENT;

INFRARED SPECTROSCOPY; POTENTIAL ENERGY; RAMAN SPECTROSCOPY; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

4 BROMOANILINE; 4 CHLOROANILINE; 4 FLUOROANILINE; 4-BROMOANILINE; 4-CHLOROANILINE; 4-FLUOROANILINE; ANILINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; INFRARED SPECTROPHOTOMETRY; RAMAN SPECTROMETRY; VIBRATION;

ANILINE COMPOUNDS; MODELS, CHEMICAL; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 34848869181     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2007.01.008     Document Type: Article

References (28)

1. Wojciechowski P.M., Zierkiewicz W., Michalska D., and Hobza P. J. Chem. Phys. 118 (2003) 1090
2. Le H.T., Flammang R., Barbieux-Flammang M., Gerbaux P., and Nguyen M.T. Int. J. Mass Spectrom. 217 (2002) 45
3. Tzeng W.B., and Lin J.L. J. Phys. Chem. A 103 (1999) 8612
4. Lin J.L., and Tzeng W.B. J. Chem. Phys. 113 (2000) 4109
5. Lin J.L., Yang S.C., Yu Y.C., and Tzeng W.B. Chem. Phys. Lett. 356 (2002) 267
6. Shashidhar M.A., Rao K.S., and Jayadevappa E.S. Spectrochim. Acta 26A (1970) 2373
7. Smetankine L., and Etchhepare J. J. Mol. Struct. 14 (1972) 61
8. Larsen N.W., Hansen E.L., and Nicolaisen F.M. Chem. Phys. Lett. 43 (1976) 584
9. Kydd R.A., and Krueger P.J. J. Chem. Phys. 69 (1978) 827
10. Tripathi G.N.R., and Katon J.E. J. Chem. Phys. 70 (1979) 1383
11. Jaiswal R.M.P., Katon J.E., and Tripathi G.N.R. Spectrochim. Acta 39A (1983) 275
12. Lópex-Tocón I., Becucci M., Pietraperzia G., Castellucci E., and Otero J.C. J. Mol. Struct. 565 (2001) 421
13. Honda M., Fujii A., Fujimaki E., Ebata T., and Mikami N. J. Phys. Chem. A 107 (2003) 3678
14. Michalska D., Zierkiewicz W., Bieńko D.C., Wojciechowski W., and Zeegers-Huyskens Th. J. Phys. Chem. A 105 (2001) 8734
15. Becke A.D. J. Chem. Phys. 98 (1993) 5648
16. Becke A.D. J. Chem. Phys. 104 (1996) 1040
17. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
18. Krishnan R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
19. Frisch M.J., Pople A.J., and Binkley J.S. J. Chem. Phys. 80 (1984) 3265
20. 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 G.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-Laham 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, Revision C. 01 (2004), Gaussian Inc., Wallingford, CT
21. Fogarasi G., and Pulay P. In: Durig J.R. (Ed). Vibrational Spectra and Structure (1985), Elsevier, New York 162
22. Nowak M.J., Lapinski L., Bienko D.C., and Michalska D. Spectrochim. Acta A 53 (1997) 855
23. Michalska D., and Wysokiński R. Chem. Phys. Lett. 403 (2005) 211
24. Shen S., Guirgis G.A., and Durig J.R. Struct. Chem. 12 (2001) 33
25. Wojciechowski P.M., and Michalska D. J. Mol. Struct. (Theochem) 805 (2007) 71
26. Nyquist R.A. Appl. Spectrosc. 47 (1993) 411
27. Zierkiewicz W., Michalska D., Czarnik-Matusewicz B., and Rospenk M. J. Phys. Chem. A 107 (2003) 4547
28. Zierkiewicz W., Michalska D., and Zeegers-Huyskens Th. J. Phys. Chem. 104A (2000) 11685