π-π Stacking of curved carbon networks: The corannulene dimer

International Journal of Quantum Chemistry

Volumn 109, Issue 1, 2009, Pages 65-72

  Sygula, Andrzej ^a   Saebø, Svein ^a  

^a MISSISSIPPI STATE UNIVERSITY   (United States)

Author keywords

stacking; Basis set superposition errors; Corannulene; Dispersion interactions; MP2

Indexed keywords

BASIS SET SUPERPOSITION ERRORS; BASIS SETS; BUCKMINSTERFULLERENE; BUCKYBOWLS; CARBON NETWORKS; CORANNULENE; DIMER MOTIFS; DISPERSION INTERACTIONS; EQUILIBRIUM DISTANCES; MP2; PLANAR SYSTEMS; PLESSET PERTURBATION THEORIES; SECOND ORDERS; THEORETICAL CALCULATIONS;

ATOMS; BINDING ENERGY; BINDING SITES; BUBBLES (IN FLUIDS); CARBON CLUSTERS; CARBON NANOTUBES; COMPUTATIONAL GEOMETRY; DIMERS; ELECTROMAGNETIC DISPERSION; ERRORS; FLOW INTERACTIONS; FULLERENES; MONOMERS; NUCLEAR ENERGY; OLIGOMERS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY;

CONFORMATIONS;

EID: 58149251857     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21794     Document Type: Article

References (43)

1. Pirkle, W. H.; Liu, Y. J Chromatogr A 1996, 749, 19.
2. Saenger, W. Principles of Nucleic Acid Structure; SpringerVerlag: New York, 1984.
3. Watson, J. D.; Crick, H. C. D. Nature 1953, 171, 737.
4. Burley, S. K.; Petsko, G. A. Science 1985, 229, 23.
5. Blundell, T.; Singh, J.; Thornton, J.; Burley, S. K.; Petsko, G. A. Science 1986, 234, 1005.
6. Burley, S. K.; Petsko, G. A. Adv Protein Chem 1988, 39, 125.
7. Smithrud, D. B.; Diederich, F. J Am Chem Soc 1990, 112, 339.
8. Ferguson, S. B.; Sanford, E. M.; Seward, E. M.; Diederich, F. J Am Chem Soc 1991, 113, 5410.
9. Hunter, C. A.; Singh, J.; Thornton, J. M. J Mol Biol 1991, 218, 437.
10. Krause, H.; Ernstberger, B.; Neusser, H. J. Chem Phys Lett 1991, 184, 411.
11. Grover, J. R.; Walters, E. A.; Hui, E. T. J Chem Phys 1987, 91, 3233.
12. Meyer, E. A.; Castellano, R. K.; Diedrich, F. Angew Chem Int Ed Engl 2003, 42, 1210.
13. Jaffe, R. L.; Smith, G. D. J Chem Phys 1996, 105, 2780.
14. Kim, K. S.; Bae, D. J.; Kim, J. R.; Park, K. A.; Lim, S. C.; Kim, J.-J.; Choi, W. B.; Park, C. Y.; Lee, Y. H. Adv Mater 2002, 14, 1818.
15. Wu, T-Y.; Siegel, J. S. Chem. Rev 2006, 106, 4843.
16. Tsefrikas, V. M.; Scott, L. T. Chem. Rev 2006, 106, 4868.
17. Sygula, A.; Rabideau, P. W. Carbon. Rich Compounds; Haley, M. M., Tykwinski R. R., Eds.; Willey-VCH, Weinheim, 2006; p 529.
18. Becker, H.; Javahery, G.; Petrie, S.; Cheng, P. C.; Schwarz, H.; Scott, L. T.; Bohme, D. K. J Am Chem Soc 1993, 115, 11636.
19. Kawase, T.; Kurata, H. Chem Rev 2006, 106, 5250.
20. Sinnokrot, M. O.; Sherrill, C. D. J Phys Chem A 2006, 110, 10656.
21. Obolensky, O. I.; Semenikhina, V. V.; Solov'yov, A. V.; Greier, W. Int J Quant Chem 2007, 107, 1335.
22. Tsuzuki, S.; Uchimaru, T.; Tanabe, K. J Phys Chem A 1998, 102, 740.
23. Perdew, J. P.; Burke K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865.
24. Petrukhina, M. A.; Andreini, K. W.; Mack, J.; Scott, L. T. J Org Chem 2005, 70, 5713.
25. Tsuzuki, S.; Honda, K.; Uchimaru, T.; Mikami, M.; Tanabe, K. J Am Chem Soc 2002, 124, 104.
26. Sinnokrot, M. O.; Valeev, E. F.; Sherrill, C. D. J Am Chem Soc 2002, 124, 10887.
27. Grimme, S. J Chem Phys 2003, 118, 9095.
28. Grimme, S.; Antony, J.; Schwabe, T.; Much-Lichtenfield, C. Org Biomol Chem 2007, 5, 741.
29. Janowski, T.; Pulay, P. Chem Phys Lett 2007, 447, 27.
30. (a) Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007;
31. (b) Kendall, R. A., Dunning, T. H. Jr., Harrison, R. J. J Chem Phys 1992, 96, 6769.
32. (a) Helgaker, T.; Klopper, W.; Foch, H.; Noga, J. J Chem Phys 1997, 106, 9639;
33. (b) Yung, Y.; Head-Gordon, M. Phys Chem Chem Phys 2006, 8, 2831.
34. Boys, S. F.; Bernardi, F. Mol Phys 1970, 19, 353.
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratehian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B. 03, Gaussian, Inc., Pittsburgh PA, 2003.
36. PQS version 3.2; Parallel Quantum Solutions, 2013 Green Acres Road, Fayetteville, Arkansas 72703, USA.
37. (a) Haddon, R. C.; Scott, L. T. Pure Appl Chem 1986, 58, 137;
38. (b) Haddon, R. C. Acc Chem Res 1988, 21, 243;
39. (c) Haddon, R. C. J Am Chem Soc 1990, 112, 3385.
40. Lovas, F. J.; McMahon, R. J.; Grabow, J.-U.; Schnell, M.; Mack, J.; Scott, L. T.; Kuczkowski, R. L. J Am Chem Soc 2005, 127, 4345.
41. (a) Hobza, P.; Selzle, H. L.; Schlag, E. W. J Chem Phys 1996, 100, 18790;
42. (b) Spirko, V.; Engvist, O.; Soldán, P.; Selzle, H. L.; Schlag, E. W.; Hobza, P. J Chem Phys 1999, 111, 572.
43. Sygula, A.; Fronczek, F. R.; Sygula, R.; Rabideau, P. W.; Olmstead, M. M. J Am Chem Soc 2007, 129, 3842.