Nonplanar distortions and strain energies of polycyclic aromatic hydrocarbons

Journal of Physical Chemistry B

Volumn 110, Issue 10, 2006, Pages 4563-4568

  Sun, Cheng H ^a   Lu, Gao Q ^b   Cheng, Hui M ^a  

^a INSTITUTE OF METAL RESEARCH   (China)

^b UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; ESTIMATION; FULLERENES; QUANTUM THEORY;

NONPLANAR DISTORTIONS; QUANTUM CALCULATIONS; SEMIQUANTITATIVE ESTIMATION; STRAIN ENERGIES;

POLYCYCLIC AROMATIC HYDROCARBONS;

EID: 33645507394     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054603e     Document Type: Article

References (17)

1. Richter, H.; Grieco, W. J.; Howard, J. B. Combust. Flame 1999, 119, 1.
2. Yu, J.; Sumathi, R.; Green, W. H. J. Am. Chem. Soc. 2004, 126, 12685.
3. Schmalz, T. G.; Seitz, W. A.; Klein, D. J.; Hite, G. E. J. Am. Chem. Soc. 1988, 110, 1113.
4. Bakowies, D.; Thiel, W. J. J. Am. Chem. Soc. 1991, 113, 3704.
5. Haddon, R. C. Science 1993, 261, 1545.
6. Periana, R. A.; Bergman, R. G. J. Am. Chem. Soc. 1986, 108, 7346.
7. Nunzi, F.; Sgamellotti, A. Organometallics 2002, 21, 2219.
8. Shaltout, R. M.; Sygula, R.; Sygula, A.; Fronczek, F. R.; Stanley, G. G.; Rabideau, P. W. J. Am. Chem. Soc. 1998, 120, 835.
9. 70 were not included in PAHs and only presented as reference molecules. Therefore, 135 PAHs were studied here.
10. 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.; 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, Inc.: Wallingford, CT, 2004.
11. Cyvin, B. N.; Neerland, G.; Brunvoll, J.; Cyvin, S. J. Z. Naturforsch., A: Phys. Sci. 1980, 35, 731.
12. Cyvin, S. J.; Brendsdal, E.; Cyvin, B. N.; Brunvoll, J. Chem. Phys. Lett. 1988, 143, 377.
13. Sun, C. H.; Finnerty, J. J.; Lu, G. Q.; Cheng, H. M. J. Phys. Chem. B. 2005, 109, 12406.
14. Haddon, R. C.; Scott, L. T. Pure Appl. Chem. 1986, 58, 137.
15. Haddon, R. C. J. Phys. Chem. 1987, 91, 3719.
16. Haddon, R. C. J. Am. Chem. Soc. 1986, 108, 2837.
17. Cioslowski, J.; Rao, N.; Moncrieff, D. J. Am. Chem. Soc. 2000, 122, 8265.