Modeling intercalation through the sandwich-type interactions between benzene and 14 polyaromatic molecules: DFT and ab initio results

International Journal of Quantum Chemistry

Volumn 108, Issue 1, 2008, Pages 112-118

  Hofto, Laura R ^a   Van Sickle, Karina ^a   Cafiero, Mauricio ^a  

^a RHODES COLLEGE   (United States)

Author keywords

dft; Dispersion; Intercalation; mp2; Polyaromatic

Indexed keywords

NITROGEN ATOMS; POLYAROMATICS;

DENSITY FUNCTIONAL THEORY; DNA; INTERCALATION; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES;

AROMATIC COMPOUNDS;

EID: 36249002325     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21426     Document Type: Article

References (21)

1. Cafiero, M. Chem Phys Lett 2006, 418, 126.
2. Van Sickle, K.; Culberson, L. M.; Holzmacher, J. L.; Cafiero, M. Int J Quantum Chem 2007, 107, 1523.
3. Hofto, M. E.; Godfrey-Kittle, A.; Cafiero, M. Theochem doi: 10.1016/j.theochem. 2007.01.023
4. Hofto, M. E.; Cross, J. N.; Cafiero, M. Chem Phys Lett (submitted for review).
5. Boese, A. D.; Handy, N. C. J Chem Phys 2000, 114, 5497.
6. Boese, A. D.; Doltsinis, N. L.; Handy, N. C.; Sprik, M. J Chem Phys 1999, 112, 1670.
7. Slater, J. C. Quantum Theory of Molecular and Solids, Vol. 4: The Self-Consistent Field for Molecular and Solids; McGraw-Hill: New York, 1974.
8. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
9. Becke, A. D. J Chem Phys 1993, 98, 5648.
10. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257.
11. Mutasem Sinnokrot. Theoretical Investigations of pi-pi Interactions and Their Role in Molecular Recognition. Doctoral Dissertation, Georgia Institute of Technology, 2004.
12. Sinnokrot, M. O.; Sherrill, C. D. J Phys Chem A 2006, 110, 10656.
13. Sinnokrot, M. O.; Sherrill, C. D. J Am Chem Soc 2004, 126, 7690.
14. Sinnokrot, M. O.; Sherrill, C. D. J Phys Chem A 2003, 107, 8377.
15. Ringer, A. L.; Sinnokrot, M. O.; Lively, R. P.; Sherrill, C. D. Chem Eur J 2006, 12, 3821.
16. Tsuzuki, S.; Honda, K.; Uchimaru, T.; Mikami, M.; Tanabe, K. J Am Chem Soc 2001, 124, 104.
17. Zhao, Y.; Truhlar, D. G. J Chem Theory Comput 2005, 1, 415.
18. Zhao, Y.; Truhlar, D. G. J Chem Theory Comput 2006, 2, 1009.
19. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; 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.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; 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 C. 02; Gaussian: Wallingford, CT, 2004.
20. PQS version 3.1, Parallel Quantum Solutions, Fayetteville, Arkansas 72703.
21. Rappe, A. K.; Casewit, C. J. Molecular Mechanics across Chemistry; University Science Books, 1997.