Photoelectron spectra and electronic structures of some cyanocyclopropanes

European Journal of Organic Chemistry

Volumn , Issue 7, 2004, Pages 1572-1576

  Rademacher, Paul ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

Density functional calculations; Electronic structure; Ionization potentials; Molecular structure; Photoelectron spectroscopy; Small ring systems

Indexed keywords

1,2 DICYANOCYCLOPROPANE; CYCLOPROPANE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; CIS ISOMER; CORRELATION ANALYSIS; COVALENT BOND; DENSITY FUNCTIONAL THEORY; IONIC STRENGTH; LINEAR SYSTEM; QUANTITATIVE ANALYSIS; STRUCTURE ANALYSIS; TRANS ISOMER; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 4544275822     PISSN: 1434193X     EISSN: None     Source Type: Journal    
DOI: 10.1002/ejoc.200300734     Document Type: Article

References (23)

1. P. Rademacher, T. Coskun, K. Kowski, O. Larionov, A. de Meijere, Chem. Eur. J. 2003, 9, 2953-2962.
2. P. Rademacher, R. Poppek, K. Kowski, G. Schrumpf, J. Mol. Struct. 2003, 661-662, 247-258.
3. P. Rademacher, Chem. Phys. Chem. 2003, 4, 1237-1240.
4. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
5. M. D. Harmony, R. N. Nandi, J. V. Tietz, J. I. Choe, S. J. Getty, S. W. Staley, J. Am. Chem. Soc. 1983, 105, 3947-3951.
6. R. Pearson, A. Choplin, V. Laurie, J. Schwartz, J. Chem. Phys. 1975, 62, 2949-2951.
7. J. Gauss, D. Cremer, J. F. Stanton, J. Phys. Chem. A 2000, 104, 1319-1324.
8. D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, Molecular Photoelectron Spectroscopy, Wiley-Interscience, London, 1970.
9. M. Gochel-Dupuis, M. Ohno, W. von Niessen, J. Heinesch, J. Delwiche, Chem. Phys. Lett. 1995, 232, 301-307.
10. T. Koopmans, Physica 1934, 1, 104-113.
11. W. Koch, M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim, 2000.
12. R. Stowasser, R. Hoffmann, J. Am. Chem. Soc. 1999, 121, 3414-3420.
13. See for example: A. J. Arduengo, H. Bock, H. Chen, M. Denk, D. A. Dixon, J. C. Green, W. A. Herrmann, N. L. Jones, M. Wagner, R. West, J. Am. Chem. Soc. 1994, 116, 6641-6649.
14. H. M. Muchall, N. H. Werstiuk, personal communication, 2003.
15. D. Cremer, E. Kraka, K. J. Szabo, in The Chemistry of the Cyclopropyl Group (Ed.: Z. Rappoport), Wiley, Chichester 1995, vol. 2, chapter 2, pp. 43-137.
16. J. J. P. Stewart, J. Comput. Chem. 1989, 10, 209-220, 221-264.
17. J. J. P. Stewart, MOPAC93.00 Manual, Fujitsu Limited, Tokyo, Japan 1993.
18. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian 98, Revision A. 7, Gaussian, Inc., Pittsburgh PA, 1998.
19. R. Sustmann, W. Sicking, Chem. Ber. 1987, 120, 1323-1330.
20. P. Flükiger, H. P. Lüthi, S. Portmann, J. Weber, MOLEKEL, Version 4.3, Swiss Center for Scientific Computing, Manno, Switzerland, 2000-2002.
21. S. Portmann, H. P. Lüthi, Chimia 2000, 54, 766-770.
22. G. Schrumpf, Spectrochim. Acta A 1988, 44, 1099-1104.
23. G. Schrumpf, H. Dunker, Spectrochim. Acta A 1985, 41, 841-846.