Vibrational assignments and theoretical calculations of 1-phenyl-5-mercaptotetrazole and 1-phenyl-5-mercaptotetrazolate

Journal of Molecular Structure

Volumn 655, Issue 3, 2003, Pages 479-489

  Pergolese, Barbara ^a   Bigotto, Adriano ^a  

^a UNIVERSITY OF TRIESTE   (Italy)

Author keywords

1 Phenyl 5 mercaptotetrazolate; 1 Phenyl 5 mercaptotetrazole; Density functional theory calculations; MP2 calculations; Vibrational assignments

Indexed keywords

1 PHENYL 5 MERCAPTOTETRAZOLATE; 5 MERCAPTO 1 PHENYLTETRAZOLE; SOLVENT; TETRAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; DENSITY FUNCTIONAL THEORY CALCULATION; INFRARED SPECTROSCOPY; LIQUID; MP2 CALCULATION; QUANTUM CHEMISTRY; RAMAN SPECTROMETRY; SOLID STATE; THEORY; VIBRATION; VIBRATIONAL ASSIGNMENT;

EID: 0043172263     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(03)00358-2     Document Type: Article

References (22)

1. T. Tadaaki, Photogr. Sci. Engng 21 (1977) 317.
2. E.S. Brandt, Appl. Spectrosc. 47 (1993) 85.
3. S. Kertit, H. Es-Soufi, B. Hammouti, M. Benkaddour, J. Chim. Phys. 95 (1998) 2070.
4. S. Kertit, K. Bekkouch, B. Hammouti, Rev. Metall./Cah. Inf. Tech. 95 (1998) 251.
5. X.R. Ye, X.Q. Xin, J.J. Zhu, Z.L. Xue, Appl. Surf. Sci. 135 (1998) 307.
6. C.-Y. Liu, Z.-Z. Zhang, X.-M. Ren, Chin. Chem. Lett. 3 (1992) 539.
7. B. Pergolese, A. Bigotto, J. Raman Spectrosc. 33 (2002) 646.
8. R. Singh, S.K. Dikshit, Polyhedron 12 (1993) 759.
9. J. Bravo, M.B. Cordero, J.S. Casa, M.V. Castaño, A. Sánchez, J. Sordo, J. Organomet. Chem. 513 (1996) 63.
10. B. Singh, K.P. Thakur, J. Inorg. Nucl. Chem. 36 (1974) 1735.
11. E.S. Raper, Coord. Chem. Rev. 61 (1985) 115.
12. B. Sägmüller, P. Freunscht, S. Schneider, J. Mol. Struct. 231 (1999) 482-483.
13. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle and J.A. Pople, GAUSSIAN 98, Revision A.6., Gaussian Inc., Pittsburgh PA, 1998.
14. B. Pergolese, A. Bigotto, Spectrochim. Acta, Part A 57 (2001) 1191.
15. O. Jiménez-Sandoval, R. Cea-Olivares, S. Hernández-Ortega, I. Silaghi-Dumitrescu, Heteroat. Chem. 8 (1997) 351.
16. G.R. Form, E.S. Raper, T.C. Downie, Acta Cryst. B32 (1976) 345.
17. J.P. Chesick, J. Donohue, Acta Cryst. B27 (1971) 1441.
18. N.B. Colthup, L.H. Daly, S.E. Wiberley, in: Introduction to Infrared and Raman Spectroscopy, third ed., Academic Press, 1990, p. 371
19. H.T. Flakus, Chem. Phys. 62 (1981) 103.
20. G. Varsányi, Vibrational Spectra of Benzene Derivatives, Academic Press, New York/London, 1969.
21. C.N.R. Rao, R. Venkataraghavan, Spectrochim. Acta 18 (1962) 541.
22. F.A. Devillanova, G. Verani, J. Chem. Soc., Perkin Trans. 2. (1977) 1529.