Intramolecular hydrogen bonding in structural conformers of 2-amino methylene malonaldehyde: aim and nbo studies

International Journal of Quantum Chemistry

Volumn 110, Issue 4, 2010, Pages 821-830

  Raissi, H ^a   Jalbout, A F ^b   Yoosefian, M ^a   Fazli, Mustapha ^c   Nowroozi, A ^d   Shahinin, M ^a   De Leon, A ^e  

^a UNIVERSITY OF BIRJAND   (Iran)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^c SEMNAN UNIVERSITY   (Iran)

^d UNIVERSITY OF SISTAN AND BALUCHESTAN   (Iran)

^e INSTITUTO DE CIENCIAS NUCLEARES   (Mexico)

Author keywords

2 amino methylene malonaldehyde; Ab initio and AIM calculations; Conformational study; Intramolecular hydrogen bond; NBO; Related rotamers method

Indexed keywords

AB INITIO; AB INITIO AND AIM CALCULATIONS; CONFORMATIONAL STUDY; INTRAMOLECULAR HYDROGEN BOND; MALONALDEHYDE; ROTAMERS;

ALDEHYDES; ASYMPTOTIC ANALYSIS; CONFORMATIONS; HYDROGEN; TOPOLOGY;

HYDROGEN BONDS;

EID: 74549161682     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21795     Document Type: Article

References (23)

1. Raissi, H.; Bakavol, M.; Jimenez-Fabian, I.; Tajabadi, J.; Mdoshfeghi, E.; Jalbout, A. F. J Mol Struct (THEOCHEM) 2007, 847, 47.
2. Gilli, G.; Bellucci, F.; Ferretti, V.; Bertolasi, V. J Am Chem Soc 1989, 111, 1023.
3. Betolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G. J Am Chem Soc 1991, 113, 4917.
4. Raissi, H.; Yarali, A.; Farzad, F.; Nowroozi, A. Spectrochim Acta A 2006, 63, 729.
5. Raissi, H.; Moshfeghi, E.; Farzad, F. Spectrochim Acta A 2005, 62, 1004.
6. Jimenez-Fabian, I.; Jalbout, A. F.; Moshfeghi, E.; Raissi, H. Int J Quant Chem 2008, 108, 383.
7. Raissi, H.; Moshfeghi, E.; Jalbout, A. F.; Hosseini, M. S.; Fazli, M. Int J Quant Chem 2007, 107, 1835.
8. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgom ery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A. 6; Gaussian, Inc.: Pittsburgh PA, 1998.
9. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Oxford University Press: New York, 1990.
10. Cioslowski, J.; Nanayakkara, A.; Challacombe, M. Chem Phys Lett 1993, 203, 137.
11. Cioslowski, J. Chem Phys Lett 1992, 219, 151.
12. Espinosa, E.; Souhassou, M.; Lachekar, H.; Lecomte, C. Acta Crystallogr 1999, B55, 563.
13. AIM2000 designed by Friedrick Biegler-Konig, University of Applied Sciences: Bielefed, Germany.
14. Gilli, G.; Bellucci, F.; Ferretti, V.; Bertolasi, V. J Am Chem Soc 1989, 111, 1023.
15. Nowroozi, A.; Raissi, H., Farzad, F. J Mol Struct (THEO CHEM) 2005, 730, 161.
16. Carrol, M. T.; Chang, C.; Bader, R. F. W. Mol Phys 1988, 63, 387.
17. Carrol, M. T.; Chang, C.; Bader, R. F. W. Mol Phys 1988, 65, 695.
18. Koch, U.; Popelier, P. J Chem Phys 1995, 99, 9747.
19. Mó, O.; Yáòes, M.; Elguero, J. J Phys Chem 1992, 97, 6628.
20. Mó, O.; Yáòes, M.; Elguero, J. J Mol Struct (THEOCHEM) 1994, 314, 73.
21. Mó, O.; Yáòes, M.; Elguero, J. J Phys Chem 1994, 100, 2871.
22. Grabowski, S. J. J Mol Struct 2000, 562, 137.
23. Reed, A. E.; Curtis, L. A.; Weinbold, F. A. Chem Rev 1988, 88, 899.