FT-Raman and infrared spectra and vibrational assignments for 3-chloro-4-methoxybenzaldehyde, as supported by ab initio, hybrid density functional theory and normal coordinate calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 68, Issue 3, 2007, Pages 710-717

  Hiremath, C S ^a   Yenagi, Jayashree ^b   Tonannavar, J ^b  

^a P C JABIN SCIENCE COLLEGE   (India)

^b KARNATAK UNIVERSITY   (India)

Author keywords

3 Chloro 4 methoxybenzaldehyde; Ab initio; Hybrid density functional; IR and Raman spectra; Vibrational spectra

Indexed keywords

AB INITIO CALCULATIONS; ALDEHYDIC OXYGEN; FERMI RESONANCE; HYBRID DENSITY FUNCTIONAL;

CHLORINE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FERMI LEVEL; FOURIER TRANSFORM INFRARED SPECTROSCOPY; POTENTIAL ENERGY; RAMAN SCATTERING;

ALDEHYDES;

3 CHLORO 4 METHOXYBENZALDEHYDE; 3-CHLORO-4-METHOXYBENZALDEHYDE; ALDEHYDE; BENZALDEHYDE DERIVATIVE; CARBON; HYDROGEN; UNCLASSIFIED DRUG;

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

ALDEHYDES; BENZALDEHYDES; CARBON; HYDROGEN; MODELS, CHEMICAL; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 34848904309     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2006.12.050     Document Type: Article

References (43)

1. Atkins P., and Jones L. Chemistry: Molecules Matter and Change (1997), W.H. Freeman and Co., New York
2. http://www.intermesh.net/Benzald.htm
3. http://www.mediawiki.org/Benzaldehyde - Wikipedia
4. Bednarek P., Bally T., and Gebicki J. J. Org. Chem. 67 (2002) 1319
5. Ribeiro-Claro P.J.A., Batista de Carvalho L.A.E., and Amado A.M. J. Raman Spectrosc. 28 (1997) 867
6. Karger N., Amorim da Costa A.M., and Ribeiro-Claro P.J.A. J. Phys. Chem. A 103 (1999) 8672
7. Ribeiro-Claro P.J.A., Drew M.G.B., and Felix V. Chem. Phys. Lett. 356 (2002) 318
8. Marques M.P.M., Amorim da Costa A.M., and Ribeiro-Claro P.J.A. J. Phys. Chem. A 105 (2001) 5292
9. Schaeffer T., Cox K.J., and Sebastian R. Can. J. Chem. 69 (1991) 908
10. Anjaneyulu A., and Ramana Rao G. Spectrochim. Acta A 55 (1999) 749
11. Ahmad S., and Verma P.K. Ind. J. Phys. 64B 1 (1990) 50
12. Aralakkanavar M.K., Katti N.R., Jeeragal P.R., Kalakoti G.B., Rao R., and Shashidhar M.A. Spectrochim. Acta 48A (1992) 983
13. Yadav R.A., and Singh I.S. Ind. J. Phys. 58B 6 (1984) 556
14. Singh D.N., Singh I.D., and Yadav R.A. Ind. J. Phys. 76B 1 (2002) 35
15. Singh D.N., Singh I.D., and Yadav R.A. Ind. J. Phys. 76B 3 (2002) 307
16. Lampert H., Mikenda W., and Karpfen A. J. Phys. Chem. A 101 (1997) 2254
17. Mollendal H., Gundersen S., Tafipolsky M.A., and Volden H.V. J. Mol. Struct. 444 (1998) 47
18. Bhattacharjee D., Ghosh A., and Mishra T.N. Bull. Chem. Soc. Jpn. 68 (1995) 1269
19. Das A., and Kumar K. J. Raman Spectrosc. 30 (1999) 563
20. Speakman L.D., Papas B.N., Woodcook H.L., and Schaefer H.F. J. Chem. Phys. 120 9 (2004) 4247
21. Kushto G.P., and Jagodzinski P.W. Spectrochim. Acta 54A (1998) 799
22. Kushto G.P., and Jagodzinski P.W. J. Mol. Struct. 516 (2000) 215
23. Ribeiro-Claro P.J.A., Marques M.P.M., and Amado A.M. ChemPhysChem 3 (2002) 599
24. Qayyum Md., Venkatram Reddy B., and Ramana Rao G. Spectrochim. Acta A 60 (2004) 279
25. Akai N., Kudoh S., Takayanagi M., and Nakata M. J. Photochem. Photobiol. A 150 (2002) 93
26. Jeeragal P.R., Kalakoti G.B., Navati M.S., Aralakkanavar M.K., and Shashidhar M.A. Ind. J. Pure Appl. Phys. 32 (1994) 521
27. Shashidhar M.A., Shanabhag P.V., Ayachit N.H., and Suryanarayana Rao K. Ind. J. Pure Appl. Phys. 22 (1984) 433
28. Jung Y.M., Kang J.S., Seo H., and Lee M.S. Bull. Korean Chem. Soc. 71 2 (1996) 128
29. Green J.H.S., and Harrison D.J. Spectrochim. Acta A 32 (1976) 1265
30. Pinchas S. Anal. Chem. 29 3 (1957) 334
31. R.J. Abraham, M. Mobli, 2004, http://www.spectroscopyeurope.com.
32. Hiremath C.S., Sortur V., Yenagi J., and Tonannavar J. Proceedings of the 93rd Science Congress 2006, Part III, Physical Sciences. Acharya N.G. Ranga Agricultural University, Rajendranagar, Hyderabad, AP, India (2006) 46
33. 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 B.04 (2003), Gaussian, Inc., Pittsburgh, PA
34. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502
35. T. Sundius, MOLVIB: Quantum Chemistry Programme Exchange Programme No. 807, 1991.
36. MOLDEN, http://www.cmbi.kun.nl/∼schaft/molden.
37. Krishnakumar V., and John Xavier R. Spectrochim. Acta 61A (2005) 253
38. Colthup N.B., Daly L.H., and Wiberley S.E. Introduction to Infrared and Raman Spectroscopy (1964), Academic Press Inc., London
39. Socrates G. Infrared Characteristic Group Frequencies (1980), John Wiley, GB
40. Bellamy L.J. The Infrared Spectra of Complex Molecules (1975), Chapman and Hall, London
41. Varsanyi G. Vibrational Spectra of Benzene Derivatives (1969), Academic Press, New York
42. Varsanyi G. Assignments for Vibrational Spectra of 700 Benzene Derivatives vol. 1 (1974), Hilger, London
43. Davies M. Infra-Red Spectroscopy and Molecular Structure (1963), Elsevier Publishing Company, Amsterdam