Theoretical study on the substitution and insertion reactions of silylenoid H2SiLiF with CH3XHn-1 (X = F, Cl, Br, O, N; n = 1, 1, 1, 2, 3)

Journal of Organometallic Chemistry

Volumn 694, Issue 5, 2009, Pages 771-779

  Qi, Yuhua ^a,b   Feng, Dacheng ^a   Li, Rui ^a   Feng, Shengyu ^a  

^a SHANDONG UNIVERSITY   (China)

^b UNIVERSITY OF JINAN   (China)

Author keywords

DFT; Insertion reactions; Silylenoids; Solvent effects; Substitution reactions

Indexed keywords

ATOMS; CHEMICAL REACTIONS; DENSITY FUNCTIONAL THEORY; PROBABILITY DENSITY FUNCTION; PROGRAMMING THEORY; SILANES; SOLVENTS; SUBSTITUTION REACTIONS;

ATOMIC NUMBERS; BARRIER HEIGHTS; DENSITY FUNCTIONAL; DFT; IN VACUUMS; INSERTION REACTIONS; PERIODIC TABLES; REACTION BARRIERS; REACTION PATHS; REACTION PROCESS; SILYLENOIDS; SOLVENT EFFECTS; SOLVENT POLARITIES; THEORETICAL STUDIES;

STEREOSELECTIVITY;

EID: 84962448575     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2008.12.017     Document Type: Article

References (51)

1. Gilman H., and Peterson D.J. J. Am. Chem. Soc. 87 (1965) 2389
2. Nefedow O.M., and Manakow M.N. Angew. Chem. 76 (1964) 270
3. Feng D.C., Feng S.Y., and Deng C.H. Chem. J. Chin. Univ. 17 (1995) 1108
4. Feng S.Y., Zhou Y.F., and Feng D.C. J. Phys. Chem. A 107 (2003) 4116
5. Qi Y., Feng D., and Feng S. J. Mol. Struct. (Theochem.) 856 (2008) 96
6. Driver, Tom G., and Woerpel K.A.J. Am. Chem. Soc. 126 (2004) 9993
7. Glaser P.B., and Tilley T.D. J. Am. Chem. Soc. 125 (2003) 13640
8. Gehrhus B., Hitchcock P.B., and Lappert M. Organometallics 16 (1997) 4861
9. Becerra R., Cannady J.P., and Walsh R. J. Phys. Chem. A 103 (1999) 4457
10. Skancke P.N. J. Phys. Chem. A 101 (1997) 5017
11. Becerra R., Cannady J.P., and Walsh R. J. Phys. Chem. A 106 (2002) 11558
12. Ando W., Ikeno M., and Sekiguchi A. J. Am. Chem. Soc. 99 (1977) 6447
13. Ando W., Haglwara K., and Sekiguchi A. Organometallics 6 (1987) 2270
14. Xie J., Feng D., and Feng S. J. Organomet. Chem. 691 (2006) 208
15. Xie J., Feng D., Feng S., and Zhang J. J. Mol. Struct. (Theochem.) 755 (2005) 55
16. Feng S., Feng D., and Li J. Chem. Phys. Lett. 316 (2000) 146
17. Feng S., and Deng C. Chem. Phys. Lett. 186 (1991) 248
18. Bourque L.E., Cleary P.A., and Woerpel K.A. J. Am. Chem. Soc. (Commun.) 129 (2007) 12602
19. Steele K.P., and Weber W.P. Inorg. Chem. 20 (1981) 1302
20. Raghavachari K., Chandrasekhar J., and Frisch M.J. J. Am. Chem. Soc. 104 (1982) 3779
21. Raghavachari K., Chandrasekhar J., Gordon M.S., and Dykema K. J. Am. Chem. Soc. 106 (1984) 5853
22. Moser D.F., Bosse T., Olson J., Moser J.L., Guzei l.A., and West R. J. Am. Chem. Soc. 124 (2002) 4186
23. Su M.D. J. Am. Chem. Soc. 125 (2003) 1714
24. Molev G., Bravo-Zhivotovskii D., Karni M., Tumanskii B., Botoshansky M., and Apeloig Y. J. Am. Chem. Soc. (Commun.) 128 (2006) 2784
25. Beck A.D. J Chem. Phys. 98 (1993) 5648
26. Beck A.D. Phys. Rev. A 38 (1988) 3098
27. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
28. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
29. Foster J.P., and Weinhold F. J. Am. Chem. Soc. 102 (1980) 7211
30. Reed A.E., and Weinhold F. J. Chem. Phys. 78 (1983) 4066
31. F. Weinhold, in: P.V.R. Schleyer (Ed.), Encyclopedia of Computational Chemistry, vol. 3, 1998, pp. 1792-1811.
32. Curtiss L.A., Redfern P.C., Raghavachari K., Rassolov V., and Pople J.A. J. Chem. Phys. 110 (1999) 4703
33. Miertus S., Scrocco E., and Tomasi J. Chem. Phys. 55 (1981) 117
34. Miertus S., and Tomasi J. Chem. Phys. 65 (1982) 239
35. Cossi M., Barone V., Cammi R., and Tomasi J. Chem. Phys. Lett. 255 (1996) 327
36. Cancès M.T., Mennucci B., and Tomasi J. J. Chem. Phys. 107 (1997) 3032
37. Barone V., Cossi M., and Tomasi J. Chem. Phys. 107 (1997) 3210
38. Cossi M., Barone V., Mennucci B., and Tomasi J. Chem. Phys. Lett. 286 (1998) 253
39. Barone V., Cossi M., and Tomasi J. J. Comput. Chem. 19 (1998) 404
40. Barone V., and Cossi M. J. Phys. Chem. A 102 (1998) 1995
41. Mennucci B., and Tomasi J. J. Chem. Phys. 106 (1997) 5151
42. Tomasi J., Mennucci B., and Cancès E. J. Mol. Struct. (Theochem.) 464 (1999) 211
43. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, N.J. Vreven, T.K. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J.B. Tomasi, V. Mennucci, B.M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu; A. Liashenko, P. Piskorz, I.R. Komaromi, L.D. Martin, J. Fox, T. Keith, M.A. AlLaham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M. Gill, W.B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision, Gaussian, Inc., Pittsburgh PA, 2003.
44. Clark T., and Schleyer P.R. J. Organomet. Chem. 191 (1980) 347
45. Feng S., Feng D., and Deng C. Chem. Phys. Lett. 214 (1993) 97
46. Feng S., and Feng D. J. Mol. Struct. (Theochem.) 541 (2001) 171
47. Feng D., Xie J., and Feng S. Chem. Phys. Lett. 396 (2004) 245
48. Feng S., Ju G., and Deng C. Sic. Chin. (Ser. B) 35 (1992) 523
49. Feng S., Feng D., and Deng C. Chin. J. Chem. 13 (1995) 19
50. Sommer L.H., Golino C.M., Roark D.N., and Bush R.D. J. Organomet. Chem. 49 (1973) C13
51. Hammond G.S. J. Am. Chem. Soc. 77 (1955) 334