Density functional study of a helical organic cation

Chimia

Volumn 57, Issue 4, 2003, Pages 173-174

  Bas, Delphine ^a   Morgantini, Pierre Yves ^a   Weber, Jacques ^a   Wesolowski, Tomasz A ^a  

^a UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

Basis set; Computational chemistry; Density functional theory; Exchange correlation functional; Helical cation

Indexed keywords

CATION; DYE; ORGANIC COMPOUND;

CHIRALITY; CONFERENCE PAPER; DENSITY; GEOMETRY; INFRARED RADIATION; MATHEMATICAL ANALYSIS; MEASUREMENT; MOLECULAR STABILITY; SYNTHESIS; THEORETICAL MODEL; THEORETICAL STUDY; X RAY DIFFRACTION;

EID: 0038582389     PISSN: 00094293     EISSN: None     Source Type: Journal    
DOI: 10.2533/000942903777679460     Document Type: Conference Paper

References (8)

1. B.W. Laursen, F.C. Krebs, Angew. Chem. Int. Ed. 2000, 39, 3432.
2. B.W. Laursen, F.C. Krebs, private communication.
3. Gaussian 98 (Revision A.7), 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, A.G. Baboul, 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.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.
4. A.D. Becke, Phys. Rev. A 1988, 38, 3098.
5. J.P. Perdew, Phys. Rev. B 1986, 33, 8822.
6. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 1988, 37, 785.
7. A.D. Becke, J. Chem. Phys. 1993, 98, 5648.
8. C. Herse, D. Bas, F.C. Krebs, T. Bürgi, T.A. Wesolowski, B.W. Laursen, J. Lacour, J. Weber, in preparation.