Density functional theory investigation on a caged compound-pentacyclo [5.4.0.02,6.03,10.05,9] undecane

Acta Chimica Sinica

Volumn 66, Issue 7, 2008, Pages 745-750

  Qiu, Li Mei ^a,b   Hou, Jun Xian ^a   Wei, Wei ^a   Zheng, Jian ^a   Gong, Xue Dong ^b   Xiao, He Ming ^b  

^a BEIJING INSTITUTE OF SPACECRAFT SYSTEM ENGINEERING   (China)

^b NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Density; DFT; IR spectra; NMR spectra; Pentacyclo 5.4.0.02,6.03,10.05,9 undecane; Strain energy

Indexed keywords

EID: 51049105102     PISSN: 05677351     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (24)

1. He F., Yu T.-F., Li Y.-Y. Missiles Space Vehicles 2005, (1), 26 (in Chinese).
2. Xiong Z.-Q., Mi Z.-T., Zhang X.-W., Xing E.-H. Prog. Chem. 2005, 17, 359 (in Chinese).
3. Beaver B.D., Clifford C.B., Fedak M.G., Gao L., Lyer P.S., Sobkowiak M. Energ. Fuels 2006, 20, 1639.
4. Eaton P.E., Cassar L., Hudsonm R.A., Hwang D.R. J. Org. Chem. 1976, 41, 1445.
5. Marchand A.P., Allen R.W. J. Org. Chem. 1974, 39, 1596.
6. Shikhman Y.M., Vinogradov V.A., Yanovski V.A., Stepanov V.E., Shlyskotin S.N.P. AIAA 2001, 1787.
7. Heinrich B., Luc-Bouhali A., Ser F., Vigot C. AIAA 2001, 1785.
8. Osmont A., Gökalp I. Propel. Explos. Pyrotech. 2006, 31, 343.
9. Kabo G.J., Kozyro A.A., Diky V.V., Simirsky V.V., Ivashkevich L.S., Krasulin A.P., Sevruk V.M. J. Chem. Thermodyn. 1995, 27, 707.
10. Kohn W., Sham L. Phys. Rev. A 1965, 140, 1133.
11. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J. R., Zakrzewski V.G., Montgomery J. A., Stratmann R.E., Burant J. C., Dapprich S., Millam J. M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Cliffbrd S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J. B., Cioslowski J., Ortiz J. V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gompcrts R., Martin R.L., Fox D.J., Keith T., AI-Laham M.A., Peng C.Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J. L., Gonzalez C., Head-Gordon M., Replogle E.S., Pople J. A. Gaussian 03, Revision B.03, Gaussian Inc., Pittsburgh PA, 2003.
12. Becke A.D. J. Chem. Phys. 1992, 97, 9173.
13. Lee C., Yang W., Parr R.G. Phys. Rev. B 1988, 37, 785.
14. Dewar M., Thel W. J. Am. Chem. Soc. 1977, 99, 4499.
15. Peng C., Ayala P.Y., Schlegel H.B., Frisch M. J. Comput. Chem. 1996, 17, 49.
16. Hill T.L. Introduction to Statistical Thermodynamics, Addision-Wesley Publishing Company, New York, 1960.
17. Wolinski K., Hilton J. F., Pulay P. J. Am. Chem. Soc. 1990, 112, 8251.
18. Engler E.M., Andose J. D., Schleyer P.R. J. Am. Chem. Soc. 1973, 95, 8005.
19. Marchand A.P., Dave P.R., Rajapaksa D., Arney B.E. J. Org. Chem. 1989, 54, 1769.
20. Qiu L., Xiao H.M., Gong X.D., Ju X.H., Zhu W.H. J. Hazard. Mater. 2007, 141, 280.
21. Qi Y.-H., Xu L., Wang S.-Y. Chin. J. Anal. Chem. 2000, 28, 945 (in Chinese).
22. Lan R., Li H.-R., Han S.-J. Acta Chim. Sinica 2005, 63, 1288 (in Chinese).
23. Reddy V.P., Rasul G., Prakash G.K.S., Olah G.A. J. Org. Chem. 2003, 68, 3507.
24. Tan X.-J., Wang H.-Q., Jiang H.-L. Acta Chim. Sinica 2000, 58, 1386 (in Chinese).