Substituent effects on the through-space nuclear magnetic spin-spincoupling in van der Waals dimers

Arkivoc

Volumn 2002, Issue 4, 2002, Pages 38-44

  Bagno, Alessandro ^a   Saielli, Giacomo ^a   Scorrano, Gianfranco ^a  

^a CNR   (Italy)

Author keywords

CH interaction; DFT calculations; Scalar coupling; Through space coupling

Indexed keywords

BENZENE; DIMER;

AB INITIO CALCULATION; ARTICLE; ELECTRONICS; HYDROGEN BOND; MOLECULAR MODEL; SUBSTITUTION REACTION;

EID: 3242745251     PISSN: 14246376     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (11)

1. A. Bagno, G. Saielli and G. Scorrano, Angew. Chem. Int. Ed. Eng. 2001, 40, 2532.
2. A. Bagno, G. Saielli and G. Scorrano, Chem. Eur. J. 2002 in press.
3. A. Liu, A. Majumdar, F. Jiang, N. Chernichenko, E. Skripkin, D. J. Patel, J. Am. Chem. Soc. 2000, 122, 9289.
4. 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, 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. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
5. M. Nishio, M. Hirota, Y. Umezawa, The CH/π Interaction, Evidence, Nature and Consequences, Wiley-VCH, New York, NY, 1998.
6. a) D. R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St-Amant, J. Ushio in Density Functional Methods in Chemistry (Eds.: J. Laba-nowski, J. Andzelm), Springer, New York, NY, 1991;
7. b) A. St-Amant, D. R. Salahub, Chem. Phys. Lett. 1990, 169, 387;
8. c) V. G. Malkin, O. L. Malkina, M. E. Casida, D. R. Salahub, J. Am. Chem. Soc. 1994, 116, 5898;
9. d) V. G. Malkin, O. L. Malkina, L. A. Eriksson, D. R. Salahub, Modern Density Functional Theory: A Tool For Chemistry, Vol. 2 (Eds.: J. M. Seminario, P. Politzer), Elsevier, Amsterdam, 1995;
10. e) V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Phys. Lett. 1994, 221, 91;
11. f) O. L. Malkina, D. R. Salahub, V. G. Malkin, J. Chem. Phys. 1996, 105, 8793.