Theoretical study on adamantylidene-adamantane adducts by using semiempirical molecular orbital methods

Journal of Molecular Structure: THEOCHEM

Volumn 668, Issue 2-3, 2004, Pages 179-187

  Pichierri, Fabio ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

Adamantylidene adamantane; Frontier MO; Semiempirical methods

Indexed keywords

ADAMANTANE DERIVATIVE;

ARTICLE; CHEMICAL BOND; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CRYSTAL; CRYSTALLOGRAPHY; DATA BASE; ELECTRONICS; EMPIRICISM; MOLECULAR DYNAMICS; THEORETICAL STUDY; X RAY DIFFRACTION;

EID: 10744233796     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.10.027     Document Type: Article

References (34)

1. McMurry J.E., Fleming M.P. J. Org. Chem. 41:1976;896.
2. Swen-Walstra S.C., Visser G.J. J. Chem. Soc. D. 1971;82.
3. Dias L.C. Curr. Org. Chem. 4:2000;305.
4. Allen F.H. Acta Crystallogr. B. 58:2002;380.
5. Watson W.H., Nagl A. Acta Crystallogr. C. 44:1988;1627.
6. Hess J., Vos A. Acta Crystallogr. B. 33:1977;3527.
7. Schuster G.B., Turro N.J., Steinmetzer H.-C., Schaap A.P., Faler G., Adam W., Liu J.C. J. Am. Chem. Soc. 97:1975;7110.
8. Clennan E.L., Chen M.-F., Xu G. Tetrahedron Lett. 37:1996;2911.
9. Mori T., Rathore R., Lindeman S.V., Kochi J.K. Chem. Commun. 1988;927.
10. MOPAC2002 (version 1.0), Fujitsu Ltd (Tokyo).
11. Thiel W. Adv. Chem. Phys. 93:1996;703.
12. Dewar M.J.S., Zoebish E.G., Healy E.F., Stewart J.J.P. J. Am. Chem. Soc. 107:1985;3902.
13. Stewart J.J.P. J. Comput. Chem. 10:1989;209.
14. J.J.P. Stewart, unpublished results. See also Ref. [10].
15. WinMOPAC (version 3.5), Fujitsu Ltd, Tokyo.
16. Bruno I.J., Cole J.C., Edgington P.R., Kessler M., Macrae C.F., McCabe P., Pearson J., Taylor R. Acta Crystallogr. B. 58:2002;389.
17. Szabo A., Ostlund N.S. Modern Quantum Chemistry. 1996;Dover, New York.
18. F. Pichierri, Physica E (2004) in press.
19. Mielke K., Fry J.L., Finnen D.C., Pinkerton A.A. Acta Crystallogr. C. 50:1994;267.
20. Abu-Yousef I.A., Harpp D.N. Tetrahedron Lett. 36:1995;201.
21. M. J. Frisch et al., GAUSSIAN 98, Revision A.9, Gaussian, Inc., Pittsburgh PA, 1998.
22. Slebocka-Tilk H., Ball R.G., Brown R.S. J. Am. Chem. Soc. 107:1985;4504.
23. Brown R.S., Nagorski R.W., Bennet A.J., McClung R.E.D., Aarts G.H.M., Klobukowski M., McDonald R., Santarsiero B.D. J. Am. Chem. Soc. 116:1994;2448.
24. Springborg M. Methods of Electronic-Structure Calculations. 2000;Wiley, Chichester.
25. Huang X., Batchelor R.J., Einstein F.W.B., Bennet A.J. J. Org. Chem. 59:1994;7108.
26. Linden A., Fu C., Majchrzak A., Mloston G., Heimgartner H. Acta Crystallogr. C. 58:2002;231.
27. Bats J.W., Bolte M., Grundl M.A., Ashmi A.S.K. Acta Crystallogr. C. 57:2001;441.
28. Cheng C.-C., Seymour C.A., Petti M.A., Greene F.D., Blount J.F. J. Org. Chem. 49:1984;2910.
29. Bravo-Zhivotovskii D., Braude V., Stanger A., Kapon M., Apeloig Y. Organometallics. 11:1992;2326.
30. Bravo-Zhivotovskii D., Zharov I., Kapon M., Apeloig Y. Chem. Commun. 1995;1625.
31. Huisgen R., Mloston G., Polborn K., Sustmann R., Sicking W. Liebigs Ann. 1997;179.
32. Okada K., Saito Y., Oda M. Chem. Commun. 1992;1731.
33. Pichierri F., Sekine A., Ebisuzaki T. Chem. Phys. 264:2001;9.
34. Alden R.A., Kraut J., Taylor T.G. J. Am. Chem. Soc. 90:1968;74.