Structural determination of vanillin, isovanillin and ethylvanillin by means of gas electron diffraction and theoretical calculations

Journal of Molecular Structure

Volumn 794, Issue 1-3, 2006, Pages 92-102

  Egawa, Toru ^a   Kameyama, Akiyo ^a   Takeuchi, Hiroshi ^a  

^a HOKKAIDO UNIVERSITY   (Japan)

Author keywords

DFT calculations; Ethylvanillin; Gas electron diffraction; Isovanillin; Molecular structure; MP2 calculations; Vanillin

Indexed keywords

ALDEHYDES; CHEMICAL BONDS; CONFORMATIONS; ELECTRON DIFFRACTION; PROBABILITY DENSITY FUNCTION;

ETHYLVANILLIN; GAS ELECTRON DIFFRACTION; ISOVANILLIN; MP2 CALCULATIONS; VANILLIN;

MOLECULAR STRUCTURE;

EID: 33746845676     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2006.01.042     Document Type: Article

References (23)

1. Egawa T., Kachi Y., Takeshima T., Takeuchi H., and Konaka S. J. Mol. Struct. 658 (2003) 241
2. Egawa T., Sakamoto M., Takeuchi H., and Konaka S. J. Phys. Chem. A 107 (2003) 2757
3. Mineyama M., and Egawa T. J. Mol. Struct. 734 (2005) 61
4. Kajiya K., Inaki K., Tanaka M., Haga T., Kataoka H., and Touhara K. J. Neurosci. 21 (2001) 6018
5. Velavan R., Sureshkumar P., Sivakumar K., and Natarajan S. Acta Crystallogr., Sect. C 51 (1995) 1131
6. Iwasaki F. Chem. Lett. (1973) 227
7. S. Konaka, M. Kimura, 13th Austin Symposium on Gas Phase Molecular Structure, 12-14 March, The University of Texas, Austin, TX, 1990, S21.
8. Kuze N., Ebizuka M., Fujiwara H., Takeuchi H., Egawa T., Konaka S., and Fogarasi G. J. Phys. Chem. A 102 (1998) 2080
9. Tsuboyama A., Murayama A., Konaka S., and Kimura M. J. Mol. Struct. 118 (1984) 351
10. Kuze N., Fujiwara H., Takeuchi H., Egawa T., Konaka S., and Fogarasi G. J. Phys. Chem. A 103 (1999) 3054
11. Kimura M., Konaka S., and Ogasawara M. J. Chem. Phys. 46 (1967) 2599
12. Tavard C., Nicolas D., and Rouault M. J. Chim. Phys. Phys.-Chim. Biol. 64 (1967) 540
13. Velcheva E.A., and Stamboliyska B.A. Spectrochim. Acta, Part A 60 (2004) 2013
14. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, gaussian 98, Revision A.9, Gaussian Inc., Pittsburgh, PA, 1998.
15. SDBSWeb: http://www.aist.go.jp/RIODB/SDBS/ (October, 2000).
16. Boggs J.E. In: Hargittai I., and Hargittai M. (Eds). Stereochemical Applications of Gas-Phase Electron Diffraction, Part B (1988), VCH, New York (Chapter 10)
17. Borisenko K.B., Bock C.W., and Hargittai I. J. Phys. Chem. 100 (1996) 7426
18. Portalone G., Shultz G., Domenicano A., and Hargittai I. Chem. Phys. Lett. 197 (1992) 482
19. Kuchitsu K., and Cyvin S.J. In: Cyvin S.J. (Ed). Molecular Structures and Vibrations (1972), Elsevier, Amsterdam (Chapter 12)
20. Kuchitsu K. Bull. Chem. Soc. Jpn. 40 (1967) 505
21. Kuchitsu K., and Bartell L.S. J. Chem. Phys. 35 (1961) 1945
22. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO, Version 3.1.
23. Seip H.M., and Seip R. Acta Chem. Scand. 27 (1973) 4024