Ab initio studies on the molecular electrostatic potential of C50

Journal of Molecular Structure: THEOCHEM

Volumn 776, Issue 1-3, 2006, Pages 47-51

  Wang, Dong Lai ^a   Shen, Hong Tao ^a   Gu, Hui Min ^a   Zhai, Yu Chun ^a  

^a NORTHEASTERN UNIVERSITY   (China)

Author keywords

Ab initio; Alkylation; C50 fullerene; Electrostatic potential

Indexed keywords

EID: 33749445043     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.08.025     Document Type: Article

References (27)

1. Kroto H.W., Heath J.R., O'Brien S.C., Smalley R.F., and Curl R.E. Nature 318 (1985) 162
2. Kratschmer W., Lamb L.D., Fostiropoulos K., and Huffman D.R. Nature 347 (1990) 354
3. Lu X., and Chen Z.F. Chem. Rev. 105 (2005) 3643
4. Kroto H.W. Nature 329 (1987) 529
5. Piskoti C., Yarger J., and Zettl A. Nature 393 (1998) 771
6. Prinzbach H., Weiler A., Landenberger P., Wahl F., Worth J., Scott L.T., Gelmont M., Olevano D., and Issendorff B.v. Nature 407 (2000) 60
7. Xie S.Y., Gao F., Lu X., Huang R.B., Wang C.R., Zhang X., Liu M.L., Deng S.L., and Zheng L.S. Science 304 (2004) 699
8. Bakowies D., and Thiel W. J. Am. Chem. Soc. 113 (1991) 3704
9. Slanina Z., Adamowicz L., Bakowies D., and Thiel W. Thermochim. Acta 202 (1992) 249
10. Xu W.G., Wang Y., and Li Q.S. Theochemistry 531 (2000) 119
11. Lu X., Chen Z.F., Thiel W., Schleyer P.V.R., Huang R.B., and Zheng L.S. J. Am. Chem. Soc. 126 (2004) 14871
12. Zhao X. J. Phys. Chem. B 109 (2005) 5267
13. Diaz-Tendero S., Alcami M., and Martin F. Chem. Phys. Lett. 407 (2005) 153
14. Møller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
15. Hehre W.J., Radom L., Schleyer P.V.R., and Pople J.A. Ab initio Molecular Orbital Theory (1986), Wiley & Sons, New York
16. 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, 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. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. People, Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh PA, 1998.
17. Raghavachari K., Zhang B., Pople J.A., Johnson B.G., and Gill P.M.W. Chem. Phys. Lett. 220 (1994) 385
18. Politzer P., and Daiker K.C. In: Deb B.M. (Ed). The Force Concept in Chemistry (1981), Van Nostrand Reinhold, New York (Chapter 6)
19. In: Politzer P., and Truhlar D.G. (Eds). Chemical Applications of Atomic and Molecular Electrostatic Potentials (1981), Plenum Press, New York
20. Naray-Szabo G., and Ferenczy G.G. Chem. Rev. 95 (1995) 829
21. Murray J.S., and Politzer P. In: Sapse A.-M. (Ed). Molecular Orbital Calculations for Biological Systems (1998), Oxford University Press, New York (Chapter 3)
22. Kobayashi K., Nagase S., and Akasaka T. Chem. Phys. Lett. 261 (1996) 502
23. Kobayashi K., and Nagase S. Chem. Phys. Lett. 282 (1998) 325
24. Brinck T., Murray J.S., and Politzer P. Int. J. Quantum Chem. 44 (1992) 57
25. Gotch A.J., Garrett A.W., and Zwier T.S. J. Phys. Chem. 95 (1991) 9699
26. Luque F.J., Orozco M., Illas F., and Rubio J. J. Am. Chem. Soc. 113 (1991) 5203
27. Kulkarni S.A. Chem. Phys. Lett. 254 (1996) 268