Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM)

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 79, Issue 3, 2011, Pages 443-450

  El Nahass, M M ^a   Kamel, M A ^a   El Deeb, A F ^a   Atta, A A ^a   Huthaily, S Y ^a  

^a Ain Shams University   (Egypt)

Author keywords

Ab initio and DFT; DBM; FT IR spectrum; Vibrational analysis

Indexed keywords

AB INITIO; AB INITIO AND DFT; BASIS SETS; DBM; EXPERIMENTAL FREQUENCIES; FT-IR SPECTRUM; HARMONIC VIBRATIONAL FREQUENCIES; HF AND DFT; OPTIMIZED GEOMETRIES; VIBRATIONAL ANALYSIS; VIBRATIONAL FREQUENCIES;

QUANTUM CHEMISTRY;

BENZYLIDENE DERIVATIVE; NITRILE; P N,N DIMETHYLAMINOBENZYLIDENEMALONONITRILE; P-N,N-DIMETHYLAMINOBENZYLIDENEMALONONITRILE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROSCOPY; QUANTUM THEORY;

BENZYLIDENE COMPOUNDS; MODELS, MOLECULAR; NITRILES; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED;

EID: 79956285615     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.02.055     Document Type: Article

References (29)

1. W. Rettig Angew. Chem. Int. Ed. Engl. 25 1986 971 988
2. R.O. Loutfy, and K.Y. Law J. Phys. Chem. 84 1980 2803 2808
3. R.O. Loutfy Pure Appl. Chem. 58 1986 1239 1248
4. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford CT, 2004.
5. H.B. Schlegel J. Comput. Chem. 3 1982 214 218
6. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
7. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B37 1988 785 789
8. J.P. Perdew, and Y. Wang Phys. Rev. B33 1986 8800 8802
9. A. Frisch, A.B. Nielsen, and A.J. Holder Gaussview Users Manual 2000 Gaussian Inc. Pittsburg, PA
10. L.S. Andrés, M. Manuela, B.O. Roos, and R. Lindh J. Am. Chem. Soc. 117 1995 3189 3204
11. T. Soujanya, G. Saroja, and A. Samanta Chem. Phys. Lett. 236 1995 503 509
12. A.L. Sobolewski, and W. Domcke Chem. Phys. Lett. 250 1996 428 436
13. J.A. Pople, A.P. Scolt, M.W. Wong, and L. Radom Isr. J. Chem. 33 1993 345 350
14. J.A. Pople, H.B. Schlegel, R. Krishnan, D.J. Defrees, J.S. Binkley, M.J. Frisch, R.A. Whiteside, R.H. Hout, and W.J. Hehre Int. J. Quantum Chem. Quantum Chem. Symp. 15 1981 269 278
15. M.M. El-Nahass, H.M. Zeyada, K.F. Abd El-Rahman, A.A. Farag, and A.A.A. Darwish Spectrochim. Acta A 69 2008 205 210
16. J.B. Lambert, H.F. Shurvell, L. Verbit, R.G. Cooks, and G.H. Stout Organic Structural Analysis 1976 Macmillan Publ. Co. Inc. New York
17. N. Sundaraganesan, S. Kalaichelvan, C. Meganathan, and B.D. Jashua Spectrochim. Acta A 71 2008 898 906
18. M. Silverstein, G.C. Basseler, and C. Morill Spectrometric Identification of Organic Compounds 1981 Wiley New York
19. G. Varsanyi Vibrational Spectra of Benzene Derivatives 1969 Academic Press New York
20. L.J. Bellamy, and R.L. Williams Spectrochim. Acta 9 1957 341 345
21. G.D. Scholes, I.R. Gould, A.W. Parker, and D. Phillips Chem. Phys. 234 1998 21 34
22. N.P.G. Roeges A Guide to the Complete Interpretation of Infrared Spectra of Organic Structures 1994 Wiley New York
23. G. Varsanyi Assignments of Vibrational Spectra of Seven Hundred Benzene Derivatives 1974 Wiley New York
24. F.R. Dollish, W.G. Fateley, and F.F. Bentely Characteristic Raman Frequencies of Organic Compounds 1997 Wiley New York
25. M.A. Palafox Int. J. Quant. Chem. 77 2000 661 684
26. M. Ibrahim, A.A. Mahmoud, O. Osman, A. Refaat, and E.M. El-Sayed Spectrochim. Acta A 77 2010 802 806
27. M. Ibrahim, and A.A. Mahmoud J. Comput. Theor. Nanosci. 6 2009 1523 1526
28. M. Ibrahim, and H. El-Haes Int. J. Environ. Pollut. 23 2005 417 424
29. I. Fleming Frontier Orbitals and Organic Chemical Reactions 1976 John Wiley and Sons New York