Molecular geometry and vibrational studies of 3,5-diamino-1,2,4-triazole using quantum chemical calculations and FT-IR and FT-Raman spectroscopies

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 78, Issue 1, 2011, Pages 347-353

  Guennoun, L ^a   El Jastimi, J ^b   Guedira F ^a   Marakchi, K ^a   Kabbaj, O K ^a   El Hajji, A ^a   Zaydoun, S ^a  

^a FACULTÉ DES SCIENCES   (Morocco)

^b MOHAMMED V UNIVERSITY   (Morocco)

Author keywords

3,5 Diamino 1,2,4 triazole; B3LYP 6 31G; calculations; PED; Vibrational spectra; Vibrational wave numbers

Indexed keywords

GEOMETRY; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; VIBRATIONAL SPECTRA;

3,5-DIAMINO-1,2,4-TRIAZOLE; B3LYP/6-31G; FT- RAMAN SPECTROSCOPY; FTIR AND FT-RAMAN SPECTRA; MOLECULAR GEOMETRIES; POTENTIAL ENERGY DISTRIBUTION; QUANTUM CHEMICAL CALCULATIONS; VIBRATIONAL WAVE NUMBERS;

CALCULATIONS;

EID: 78650709681     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.10.019     Document Type: Article

References (56)

1. P. Goldstein, J. Ladell, and G. Abowitz Acta Crystallogr. B 25 1969 135
2. G.L. Starova, O.V. Frank-Kamenetskaya, V.V. Makarskii, and V.A. Lopyrev Sov. Phys. Crystallogr. 23 1978 478
3. G.L. Starova, O.V. Frank-Kamenetskaya, E.F. Shibanova, V.A. Lopyrev, M.G. Voronkov, and V.V. Makarskii J. Chem. Heterocyc. Comp. 15 1979 1149 Translated from Khim. Geterotsikl. Soedin. 10 (1979) 1422
4. M. Saidi Idrissi, M. Sénéchal, H. Sauvaitre, M. Cotrait, and C. Garrigou-Lagrange J. Chim. Phys. 77 1980 195
5. J. Valkonen, I. Pitkanen, and A. Pajunen Acta Chem. Scand. A 39 1985 711
6. D.C. Sorescu, C.M. Bennett, and D.L. Thompson J. Phys. A 102 1998 10348
7. F. Guédira, N. Ouijja, S. Zaydoun, N. Komiha, A. Lautié, and M. Saidi-Idrissi Can. J. Anal. Sci. Spectrosc. 46 2001 1
8. M.H. Palmer, and D. Christem J. Mol. Struct. 705 2004 177
9. A. El Hajji, K. Marakchi, S. Zaydoun, A. Lautié, and M. Saidi Idrissi Can. J. Anal. Sci. Spectrosc. 50 2005 169
10. V. Jimenez, and J.B. Alderete J. Mol. Struct. (Theochem.) 775 2006 1
11. G. Karpinska, and J.Cz. Dobrowolski J. Mol. Struct. (Theochem.) 853 2008 7
12. D. Bougeard, N. Le Calve, B. Saint Roch, and A. Novak J. Chem. Phys. 64 1976 5152
13. M. Saidi Idrissi, C. Garrigou-Lagrange, and C. Pouchan Can. J. Chem. 59 1981 3341
14. M. Saidi Idrissi, P. Lalanne, C. Garrigou-Lagrange, and C. Pouchan Can. J. Chem. 78 1981 511
15. M. Saidi Idrissi, M. Sénéchal, H. Sauvaitre, and C. Garrigou-Lagrange Can. J. Chem. 61 1983 2133
16. A. El Hajji, N. Ouijja, M. Saidi Idrissi, and C. Garrigou-Lagrange Spectrochim. Acta 53A 1997 699
17. N. Ouijja, F. Guédira, S. Zaydoun, M. Aouial, M. Saidi Idrissi, and A. Lautié J. Chim. Phys. 96 1999 934
18. M.A. Garcia, C. Lopez, O. Peters, R.M. Claramunt, O. Klein, D. Schagen, H. Limbach, C. Foces-Foces, and J. Elguero Magn. Reson. Chem. 38 2000 604
19. S. Zaza, F. Guédira, S. Zaydoun, M. Saidi Idrissi, A. Lautié, and F. Romain Can. J. Anal. Sci. Spectrosc. 49 2004 15
20. F. Guédira, M. Castell-Ventura, S. Zaydoun, A. El Hajji, A. Lautié, and M. Saidi Idrissi Spectrochim. Acta 73A 2009 738
21. A.K. Sikder, M. Geetha, D.B. Sarwade, and J.P. Agrawal J. Hazard. Mater. A 82 2001 1
22. J. Li, and T.A. Litzinger Thermochim. Acta 454 2007 116
23. L. Antolini, A.C. Fabretti, D. Gatteschi, A. Giusti, and R. Sessoli Inorg. Chem. 29 1990 143
24. F. Fernández-Lázaro, S. Rodriguez-Morgade, and T. Torres Syn. Metals 62 1994 281
25. B.C. Bishop, H. Marley, P.N. Preston, and S.H.B. Wright J. Chem. Soc. Perkin Trans. 1 1999 1527
26. T.P. Kofman, and V.I. Namestnikov Russ. J. Org. Chem. 39 2003 579
27. V.M. Chernyshev, V.A. Rakitov, A.V. Astakhov, A.N. Sokolov, N.D. Zemlyakov, and V.A. Taranushich Russ. J. Appl. Chem. 79 2006 624
28. R.W. Brockman, S. Shaddix, W.R. Laster Jr., and F.M. Schabel J. Cancer Res. 30 1970 2358
29. M.A. Hahn, and R.H. Adamson J. Natl. Cancer Inst. 48 1972 738
30. M.F. Stanton, and V.J. Heston C.A. Cancer J. Clin. 22 1972 127
31. N. Gerber, R. Seibert, D. Desiderio, R.M. Thomson, and M. Lane Clin. Pharmacol. Ther. 14 1973 264
32. O.A. Bekircan, M.B. Kuxuk, B.C. Kahveci, and S.B. Kolayli Arch. Pharm. 338 2005 365
33. V.M. Kolb, J.P. Dworkin, and S.L. Miller J. Mol. Evol. 38 1994 549
34. R.S. Perry, and V.M. Kolb Instrument, Methods and Missions for Astrobiology VII 2003
35. R. Salghi, L. Bazzi, B. Hammouti, A. Bouchtart, S. Kertit, Z.A. Ait Addi, and Z. El Alami Ann. Chim. 25 2000 187
36. S. El Issami, L. Bazzi, M. Hilali, R. Salghi, and S. Kertit Ann. Chim. 27 2002 63
37. V.K. Kumar, G. Keresztury, T. Sundius, and R.J. Xavier Spectrochim. Acta 61A 2005 261
38. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, and M.A. Robb Gaussian 03, Revision B.04 2003 Gaussian, Inc. Pittsburg, PA
39. B. Foresman, and E. Frisch Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian 1993 Gaussian Pittsburg, PA
40. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
41. A. Frisch, A.B. Nielsen, and A.J. Holder Gauss-view User Manual 2000 Gaussian Inc. Pittsburgh
42. M.H. Jamroz Vibrational Energy Distribution Analysis VEDA 4, Warsaw 2004
43. M. Pagacz-Kostrzewa, R. Bronisz, and M. Wierzejewska Chem. Phys. Lett. 473 2009 238
44. Y. Morino, and T. Shimanouchi IUPAC commission on molecular structure on spectroscopy Pure Appl. Chem. 50 1978 1707
45. P. Pulay, G. Fogarasi, F. Pang, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550
46. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7037
47. V.I. Pupyshev, Yu.N. Panchenko, Ch.W. Bock, and G. Pongor J. Chem. Phys. 94 1991 1247
48. Yu.N. Panchenko J. Mol. Struct. 567-568 2001 217
49. A. Novak J. Chim. Phys. 72 1975 42
50. G. Socrates Infrared and Raman Characteristic Group Frequencies. Tables and Charts 3rd ed. 2001 Wiley Chichester
51. M.A. Palafox, J.L. Nunez, and M. Gil J. Mol. Struct. (Theochem.) 593 2002 101
52. A. Novak Infrared and Raman Spectroscopy of Biological Molecule 1979 p. 279
53. M.A. Palafox J. Chem. Phys. 340 2007 17
54. H. Arslan, and Ö. Algül Spectrochim. Acta 70A 2008 109
55. V. Krishnakumar, and N. Prabavathi Spectrochim. Acta 72A 2009 743
56. T.Y. Koh, S.J. Greaves, and W.P. Griffith Spectrochim. Acta 50A 1994 857