Ab initio and density functional study of the geometrical, electronic and vibrational properties of 3,4′-bi-1,2,4-triazole

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 73, Issue 4, 2009, Pages 738-746

  Guedira F ^a   Castella Ventura M ^b   Zaydoun, S ^a   Elhajji, A ^a   Lautie A ^b   Saidi Idrissi, M ^a  

^a FACULTÉ DES SCIENCES   (Morocco)

^b CNRS   (France)

Author keywords

3,4 Bi 1,2,4 triazole; Ab initio; Density functional theory; Vibrational spectra

Indexed keywords

CHEMICAL BONDS; ELECTRONIC PROPERTIES; MOLECULAR PHYSICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; VIBRATIONAL SPECTRA;

AB INITIO; DENSITY-FUNCTIONAL STUDY; DEUTERATED DERIVATIVES; PLANAR CONFORMATIONS; POTENTIAL ENERGY DISTRIBUTION; RESTRICTED HARTREE-FOCK; VIBRATIONAL PROPERTIES; VIBRATIONAL WAVE NUMBERS;

DENSITY FUNCTIONAL THEORY;

EID: 67649268393     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2009.03.024     Document Type: Article

References (31)

1. Calitano S., Piacenti F., and Sbrana G. Spectrochim. Acta 20 (1964) 339
2. Billes F., Endredi H., and Jalsovszky G. J. Mol. Struct. (Theochem.) 465 (1999) 157
3. Saïdi Idrissi M., Garrigou-Lagrange C., and Pouchan C. Can. J. Chem. 59 (1981) 3341
4. Zaydoun S., Saïdi Idrissi M., Gelizé Duvigneau M., and Garrigou-Lagrange C. J. Chim. Phys. 85 (1988) 957
5. Kadish K.M., Deng Y., Zaydoun S., and Saïdi Idrissi M. J. Chem. Soc. Dalton Trans. (1990) 2809
6. El Hajji A., Ouijja N., Saïdi Idrissi M., and Garrigou-Lagrange C. Spectrochim. Acta 53 (1997) 699
7. El Hajji A., Zaydoun S., Benarafa L., Saïdi Idrissi M., Lautié A., and Romain F. J. Raman Spectrosc. 31 (2000) 951
8. Ouijja N., Guédira F., Zaydoun S., Aouial M., Saïdi Idrissi M., and Lautié S A. J. Chim. Phys. 96 (1999) 934
9. Abbasoglu R., Saltek N., and Ikizler A.A. Ind. J. Chem. 35 A (1996) 728
10. Abbasoglu R., Saltek N., and Ikizler A.A. Turk. J. Chem. 21 (1997) 144
11. Willey R.H., and Hart A.J. J. Org. Chem. 18 (1953) 1368
12. Guo H., and Karplus M. J. Chem. Phys. 89 (1988) 4235
13. Möller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
14. Becke A.D. J. Chem. Phys. 98 (1993) 5648
15. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
16. Perdew J.P., and Wang Y. Phys. Rev. B 33 (1986) 8800
17. Roothan C.C.I. Rev. Mod. Phys. 23 (1951) 69
18. Frisch M.J., Trucks G.W., Schlegel H.B., Gill P.M.W., Johnson B.G., et al. Gaussian 98, Revision A.3 (1998), Gaussian, Inc., Pittsburgh, PA
19. Allouche A., and Pourcin J. Spectrochim. Acta 49A (1993) 571
20. A. Allouche, REDONG (QCPE628) (1992).
21. Pulay P., Fogarasi G., Pang F., and Boggs J.E. J. Am. Chem. Soc. 101 (1979) 2550
22. Aouial M., Viallefont P., and Elammari L. Acta Cryst. C47 (1991) 1866
23. Pauling L. The Nature of the Chemical Bond. 3rd edition (1960), Cornell University, Press, Ithaca p. 229
24. International tables of the X-Ray. Crystallography, The Kynoch Press, Birminghan, England, 3 (1962).
25. Murrel J.N., Gil V.M.S., and Van Duijneveld F.B. Recl. Trav. Chim. Pays-Bas 84 (1965) 1399
26. L. Ould-Moussa, Thèse de doctorat de l'Université de ParisVI (1997).
27. Pouchan C., Raymond J., Sauvaitre H., and Chaillet M. J. Mol. Struct. 21 (1974) 253
28. Avignon T., Vincent E.J., Raymond J., and Chaillet M. J. Mol. Struct. 31 (1974) 319
29. Pouchan C., Senez S., Raymond J., and Sauvaitre H. J. Chim. Phys. 4 (1974) 525
30. Mille G., Pouchan C., Sauvaitre H., and Chouteau J. J. Chim. Phys. 72 (1975) 37
31. Koh T.Y., Greaves S.J., and Griffith W.P. Spectrochim. Acta 50A 5 (1994) 857