Theoretical studies of amidation reaction at carbon nanotube tips by means of the ONIOM technique: Expanding the higher level

Journal of Nanoscience and Nanotechnology

Volumn 4, Issue 8, 2004, Pages 1095-1101

  Basiuk, Vladimir A ^a  

^a INSTITUTO DE CIENCIAS NUCLEARES   (Mexico)

Author keywords

Amidation; Carbon Nanotubes; Hartree Fock; ONIOM; UFF Molecular Mechanics

Indexed keywords

AMIDATION; HARTEE-FOCK; ONIOM; UFF MOLECULAR MECHANICS; UNIVERSAL FORCE FIELD (UFF);

AMINES; CARBOXYLATION; COMPUTATIONAL GEOMETRY; ESTERIFICATION; HYDROGEN BONDS; MATHEMATICAL MODELS; QUANTUM THEORY; SUBSTITUTION REACTIONS;

CARBON NANOTUBES;

CARBON NANOTUBE; METHYLAMINE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; CRYSTALLIZATION; EVALUATION; METHODOLOGY; NANOTECHNOLOGY; STRUCTURE ACTIVITY RELATION; ULTRASTRUCTURE;

ALGORITHMS; COMPUTER SIMULATION; CRYSTALLIZATION; METHYLAMINES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOTECHNOLOGY; NANOTUBES, CARBON; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 11244301200     PISSN: 15334880     EISSN: None     Source Type: Journal    
DOI: 10.1166/jnn.2004.147     Document Type: Article

References (26)

1. M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S. Sieber, and K. Morokuma, J. Phys. Chem. 100, 19357 (1996).
2. S. Dapprich, I. Komáromi, K. S. Byun, K. Morokuma, and M. J. Frisch, J. Mol. Struct.: THEOCHEM 461, 1 (1999).
3. C. W. Bauschlicher, Chem. Phys. Lett. 322, 237 (2000).
4. C. W. Bauschlicher, Nano Lett. 1, 223 (2001).
5. C. W. Bauschlicher and C. R. So, Nano Lett. 2, 337 (2002).
6. O. E. Froudakis, J. Phys. Condens. Matter 14, 453 (2002).
7. G. E. Froudakis, Nano Lett. 1, 179 (2001).
8. M. Rosi and C. W. Bauschlicher, Chem. Phys. Lett. 347, 291 (2001).
9. A. Ricca and J. A. Drocco, Chem. Phys. Lett. 362, 217 (2002).
10. X. Lu, F. Tian, N. Wang, and Q. Zhang, Org. Lett. 4, 4313 (2002).
11. X. Lu, F. Tian, Y. Feng, X. Xu, N. Wang, and Q. Zhang, Nano Lett. 2, 1325 (2002).
12. X. Lu, L. Zhang, X. Xu, N. Wang, and Q. Zhang, J. Phys. Chem. B 106, 2136 (2002).
13. X. Lu, F. Tian, and Q. Zhang, J. Phys. Chem. B 107, 8388 (2003).
14. X. Lu, F. Tian, X. Xu, N. Wang, and Q. Zhang, J. Am. Chem. Soc. 125, 10459 (2003).
15. X. Lu, Q. Yuan, and Q. Zhang, Org. Lett. 5, 3527 (2003).
16. S. Irle, A. Mews, and K. Morokuma, J. Phys. Chem. A 106, 11973 (2002).
17. S. V. Rotkin and I. Zharov, Int. J. Nanosci. 1, 1 (2002).
18. E. V. Basiuk, V. A. Basiuk, J.-G. Bañuelos, J.-M. Saniger-Blesa, V. A. Pokrovskiy, T. Yu. Gromovoy, A. V. Mischanchuk, and B. G. Mischanchuk, J. Phys. Chem. B 106, 1588 (2002).
19. V. A. Basiuk, E. V. Basiuk and J.-M. Saniger-Blesa, Nano Lett. 1, 657 (2001).
20. V. A. Basiuk, J. Phys. Chem. 107, 8890 (2003).
21. V. A. Basiuk, Nano Lett. 2, 835 (2002).
22. A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992).
23. V. A. Basiuk and E. V. Basiuk (Golovataya-Dzhymbeeva), in Encyclopedia of Nanoscience and Nanotechnology edited H. S. Nalwa, American Scientific Publishers: Stevenson Ranch CA (2004), vol. 1, pp. 761-776.
24. 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, O. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslow-ski, 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, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian 98W, Revision A 9, Gaussian, Inc.: Pittsburgh, PA (1998).
25. Æ. Frisch and M. J. Frisch, Gaussian 98 User's Reference, 2nd Edition, Gaussian, Inc.: Pittsburgh, PA (1999).
26. Z. Chen, S. Nagase, A. Hirsch, R.C. Haddon, W. Thiel, and P. von Ragué Schleyer, Angew. Chem. Int. Ed. 43, 1552 (2004).