An approach to estimate the energy and strength of the intramolecular hydrogen bond in different conformers of 4-methylamino-3-penten-2-one

International Journal of Quantum Chemistry

Volumn 107, Issue 9, 2007, Pages 1835-1845

  Raissi, Heidar ^a   Moshfeghi, Effat ^a   Jalbout, Abraham F ^b,c   Hosseini, Mohammad Saeid ^a   Fazli, Mustapha ^d  

^a UNIVERSITY OF BIRJAND   (Iran)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^c University of Arizona   (United States)

^d SEMNAN UNIVERSITY   (Iran)

Author keywords

, unsaturated ketoenamines; 4 methylamino 3 penten 2 one; Ab initio; AIM calculations; Intramolecular hydrogen bond; Related rotamers method

Indexed keywords

AIM ANALYSIS; INTRAMOLECULAR HYDROGEN BONDS; ROTAMERS;

BINDING ENERGY; CARRIER CONCENTRATION; CONFORMATIONS; KETONES; MOLECULAR STRUCTURE;

HYDROGEN BONDS;

EID: 34249693696     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21310     Document Type: Article

References (20)

1. Limbach, H. H.; Manz, J., Eds. Ber Bunsen-Ges Phys Chem 1998, 102, 289.
2. Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond in Structural Chemistry and Biology; Oxford University Press: New York, 1999.
3. Jeffrey, G. A.; Saenger, W. Hydrogen Bonding in Biological Structures; Springer: Berlin, 1991.
4. Raissi, H.; Yarali, A.; Farzad, P.; Nowroozi, A. Spectrochim Acta Part A 2006, 63, 729.
5. Saenger, W. Principle of Nucleic Acid Structure; Springer: New York, 1984.
6. Klebe, G. In Structure Correlation, Vol. 2; Burgi, H. B., Dunitz, J. D., Eds.; VCH: Weinheim, 1994; p 453.
7. Raissi, H.; Moshfeghi, E.; Farzad, F. Spectrochim Acta Part A 2005, 62, 1004.
8. Nowroozi, A.; Raissi, H.; Farzad, F. J Mol Struct (THEOCHEM) 2005, 730, 161.
9. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, 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, Inc., Pittsburgh, PA, 1998.
10. Becke, A. D. J Chem Phys 1993, 98, 5648.
11. Biegler-Koenig, F.W.; Schonbohm, J.; Bayles, D. J Comput Chem 2001, 22, 545.
12. Biegler-Koenig, F. W.; Bader, R. F. W.; Tang, Y. H. J Comput Chem 1982, 3, 317.
13. Bader, R. F. W.; Tang, T. H.; Tal, Y.; Biegler-Koenig, F. W. J Am Chem Soc 1984, 104, 946.
14. Shuster, P.; Zundel, G.; Sandorfy, C., Eds. Hydrogen Bonding; North-Holland: Amesterdam, 1976.
15. Buemi, G.; Zuccarello, F.; Venuvanalinam, P.; Ramalingam, M. Theor Chem Acc 2000, 104, 226.
16. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Clarendon: Oxford, 1990.
17. Carroll, M. T.; Chang, C.; Bader, R. F. W. Mol Phys 1988, 63, 387.
18. Carroll, M. T.; Chang, C.; Bader, R. F. W. Mol Phys 1988, 65, 695.
19. Koch, U.; Popelier, P. J Chem Phys 1995, 99, 9747.
20. Grabowski, S. J. J Mol Struct 2000, 562, 137.