DFT and FT-IR analyses of hydrogen bonding in 3-substistuted-3-oxo-arylhydrazonopropanenitriles

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 65, Issue 3-4, 2006, Pages 805-810

  Kenawi, Ihsan M ^a   Elnagdi, Mohamed H ^a  

^a CAIRO UNIVERSITY   (Egypt)

Author keywords

2 Arylhydrazono 3 oxonitriles; Bifurcated hydrogen bond; DFT; Vibrational assignment; X ray crystal structure

Indexed keywords

2-ARYLHYDRAZONO-3-OXONITRILES; BIFURCATED HYDROGEN BOND; VIBRATIONAL ASSIGNMENT; X RAY CRYSTAL STRUCTURE;

CHEMICAL BONDS; CRYSTAL STRUCTURE; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROGEN BONDS; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS;

AROMATIC COMPOUNDS;

3 OXO 3 PHENYL 2 (PHENYLHYDRAZONO) PROPIONITRILE; 3-OXO-3-PHENYL-2-(PHENYLHYDRAZONO)-PROPIONITRILE; HYDRAZONE DERIVATIVE; NITRILE; PROPIONITRILE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; INFRARED SPECTROSCOPY; MATHEMATICAL COMPUTING; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; HYDRAZONES; HYDROGEN BONDING; MATHEMATICAL COMPUTING; MOLECULAR STRUCTURE; NITRILES; SPECTROSCOPY, FOURIER TRANSFORM INFRARED;

EID: 33749369560     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2006.01.017     Document Type: Article

References (17)

1. Farag A.M., Dawood K.M., and Abdel-Aziz H.A. J. Chem. Res. (2004) 808
2. Al-Saleh B., El-Apasery M.A., and Elnagdi M.H. J. Chem. Res. (2004) 578
3. Khalik M.M.A., Agamy S.M., and Elnagdi M.H. Z. Naturforsch. 55b (2000) 1211
4. Shawali A.S., Abdelkader M.H., and Attalbawy F.M. Tetrahedron 58 (2002) 2875
5. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery Jr. J.A., 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., and Pople J.A.S. Gaussian 98, Revision A.6 (1998), Gaussian, Inc, Pittsburgh, PA
6. Hohenberg P., and Kohn W. Phys. Rev. B (1964) 136
7. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
8. Becke A.D. Phys. Rev. A 38 (1988) 3098
9. Lee C., Yang W., and Parr R.G. Phys. Rev. B (1988) 37
10. Flurry Jr. R.L. Molecular Orbital Theories of Bonding in Organic Molecules (1968), Marcel Dekker, Inc., New York
11. Allinger N.J. J. Am. Chem. Soc. 99 (1977) 8127
12. Fletcher R. Practical Methods of Optimization (1980), John Wiley & Sons, New York
13. Desiraju G.R., and Steiner T. The Weak Hydrogen Bond in Structural Chemistry and Biology (2001), Oxford University Press, Inc., New York
14. Cotton F.A., Wilkinson G., Murillo C.A., and Bochmann M. Advanced Inorganic Chemistry. 6th ed. (2003), John Wiley & Sons, Inc. (Asia), Pte Ltd.
15. Gillespie R.J., and Popelier P.L.A. Chemical Bonding and Molecular Geometry (2001), Oxford University Press, Inc., New York
16. Bellamy L.J. The Infra-red Spectra of Complex Molecules. 3rd ed. vol. 1 (1978), John Wiley & Sons, Inc., New York
17. Bellamy L.J. The Infra-red Spectra of Complex Molecules. 2nd ed. vol. 2 (1980), Chapman & Hall Ltd., New York