The assignment of the vibrations of substituted mercaptotetrazoles based on quantum chemical calculations

Journal of Molecular Structure

Volumn 482-483, Issue , 1999, Pages 231-235

  Sägmüller, Bernd ^a   Freunscht, Peter ^a   Schneider, Siegfried ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

DFT; HF; Mercaptotetrazole; PM3; SERS

Indexed keywords

TETRAZOLE DERIVATIVE; THIOL DERIVATIVE;

CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CONFERENCE PAPER; QUANTUM CHEMISTRY; RAMAN SPECTROMETRY; STRUCTURE ANALYSIS;

EID: 0344603559     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(98)00846-1     Document Type: Conference Paper

References (12)

1. T.H. James, The Theory of the Photographic Process, 4, Macmillan Publishing Co, New York, 1977.
2. P.C. Lee, D.J. Meisel, J. Phys. Chem. 86 (1982) 3391.
3. G. Rauhut, A.A.J. Chandrasekhar, T.Steinke, W. Sauer, B.B.M. Hutterand, P. Gedeck, T. Clark, VAMP Version 6.1a10, Erlangen, 1996.
4. J.J.P. Steward, J. Comput. Chem. 10 (1989) 208.
5. S. Schneider, P. Freunscht, G. Brehm, J. Raman Spectrosc. 28 (1997) 305-314.
6. M.J. Frisch et. al., Gaussian 94, Revision D.3 1994.
7. A. Becke, Phys. Rev. A 38 (1988) 3098.
8. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785-789.
9. W.J. Hehre, L. Radom, P. Schleyer, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
10. A.P. Scott, L. Radom, J. Phys. Chem. 100 (1996) 16502-16513.
11. G. Varsányi, Vibrational spectra of benzene derivatives, Academic Press, New York and London, 1969.
12. N. Coltrup, E. Wiberly, L. Daly, Introduction to IR and Raman Spectroscopy, Academic Press, New York and San Francisco, 1975.