First example of the formation of a Si-C bond from an intramolecular Si-H⋯H-C diyhydrogen interaction in a metallacarborane: A theoretical study

Journal of Organometallic Chemistry

Volumn 694, Issue 11, 2009, Pages 1764-1770

  Juárez Pérez, Emilio José ^a   Viñas, Clara ^a   Teixidor, Francesc ^a   Núñez, Rosario ^a  

^a INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

Author keywords

Boron clusters; Carborane; DFT calculations; Dihydrogen bonds; QTAIM; Sandwich complexes

Indexed keywords

ALUMINUM; BORON; BORON COMPOUNDS; CRYSTAL STRUCTURE; DYES; HYDROGEN; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM THEORY; SILICON; SULFUR COMPOUNDS;

BORON CLUSTERS; CARBORANE; DFT CALCULATIONS; DIHYDROGEN BONDS; QTAIM; SANDWICH COMPLEXES;

HYDROGEN BONDS;

EID: 63249116552     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2008.12.022     Document Type: Article

References (64)

1. Juárez-Pérez E.J., Viñas C., González-Campo A., Teixidor F., Sillanpää R., Kivekäs R., and Núñez R. Chem. Eur. J. 14 (2008) 4924-4938
2. Alkorta I., and Elguero J. Chem. Soc. Rev. 27 (1998) 163-170
3. Custelcean R., and Jackson J.E. Chem. Rev. 101 (2001) 1963-1980
4. Desiraju G.R. Dalton Trans. (2000) 3745-3751
5. Epstein L.M., and Shubina E.S. Coord. Chem. Rev. 231 (2002) 165-181
6. Grabowski S.J., Pritzner A., Zabel M., Dubis A.T., and Palusiak M. J. Phys. Chem. B 108 (2004) 1831-1837
7. Lipkowski P., Grabowski S.J., Robinson T.L., and Leszczynski J. J. Phys. Chem. A 108 (2004) 10865-10872
8. Robertson K.N., Knop O., and Cameron T.S. Can. J. Chem. 81 (2003) 727-743
9. Matta C.F., Hernandez-Trujillo J., Tang T.H., and Bader R.F.W. Chem. Eur. J. 9 (2003) 1940-1951
10. Crabtree R.H., Siegbahn P.E.M., Eisenstein O., and Rheingold A.L. Acc. Chem. Res. 29 (1996) 348-354
11. Lee J.C., Peris E., Rheingold A.L., and Crabtree R.H. J. Am. Chem. Soc. 116 (1994) 11014-11019
12. Some references. Alkorta I., Elguero J., and Foces-Foces C. Chem. Commun. (1996) 1633-1634
13. Alkorta I., Elguero J., and Grabowski S.J. J. Phys. Chem. A 112 (2008) 2721-2727
14. Alkorta I., Elguero J., Mo O., Yanez M., and Del Bene J.E. J. Phys. Chem. A 106 (2002) 9325-9330
15. Alkorta I., Zborowski K., Elguero J., and Solimannejad M. J. Phys. Chem. A 110 (2006) 10279-10286
16. Calhorda M.J. Chem. Commun. (2000) 801-809
17. Cybulski H., Pecul M., Sadlej J., and Helgaker T. J. Chem. Phys. 119 (2003) 5094-5104
18. Feng Y., Zhao S.W., Liu L., Wang J.T., Li X.S., and Guo Q.X. J. Phys. Org. Chem. 17 (2004) 1099-1106
19. Fuster F., Silvi B., Berski S., and Latajka Z. J. Mol. Struct. 555 (2000) 75-84
20. de Giambiagi M.M.S., and Bultinck P. J. Braz. Chem. Soc. 19 (2008) 263-267
21. Grabowski S.J. J. Phys. Org. Chem. 17 (2004) 18-31
22. Grabowski S.J. J. Phys. Chem. A 105 (2001) 10739-10746
23. Grabowski S.J. Chem. Phys. Lett. 338 (2001) 361-366
24. Grabowski S.J. J. Phys. Chem. A 104 (2000) 5551-5557
25. Grabowski S.J. Chem. Phys. Lett. 327 (2000) 203-208
26. Grabowski S.J. Chem. Phys. Lett. 312 (1999) 542-547
27. Grabowski S.J., Robinson T.L., and Leszczynski J. Chem. Phys. Lett. 386 (2004) 44-48
28. Grabowski S.J., Sokalski W.A., and Leszczynski J. Chem. Phys. 337 (2007) 68-76
29. Grabowski S.J., Sokalski W.A., and Leszczynski J. J. Phys. Chem. A 109 (2005) 4331-4341
30. Klooster W.T., Koetzle T.F., Siegbahn P.E.M., Richardson T.B., and Crabtree R.H. J. Am. Chem. Soc. 121 (1999) 6337-6343
31. Oliveira B.G., Araujo R.C.M.U., and Ramos M.N. Struct. Chem. 19 (2008) 185-189
32. Palusiak M., and Grabowski S.J. J. Mol. Struct. 674 (2004) 147-152
33. Shubina E.S., Bakhmutova E.V., Filin A.M., Sivaev I.B., Teplitskaya L.N., Chistyakov A.L., Stankevich I.V., Bakhmutov V.I., Bregadze V.I., and Epstein L.M. J. Organomet. Chem. 657 (2002) 155-162
34. Wojtulewski S., and Grabowski S.J. J. Mol. Struct. 645 (2003) 287-294
35. Wu Y., Feng L., and Zhang X.D. J. Mol. Struct. 851 (2008) 294-298
36. Fanfrlík J., Hnyk D., Lepsík M., and Hobza P. Phys. Chem. Chem. Phys. 9 (2007) 2085-2093
37. Fanfrlík J., Lepsík M., Horinek D., Havlas Z., and Hobza P. ChemPhysChem 7 (2006) 1100-1105
38. Bader R.F.W. Atoms in Molecules: A Quantum Theory (1990), Clarendon Press, Oxford; New York
39. Popelier P.L.A. J. Phys. Chem. A 102 (1998) 1873-1878
40. Hamilton W.C., and Ibers J.A. Hydrogen Bonding in Solids (1968), Benjamin, New York
41. Berry D.H., Koloski T.S., and Carroll P.J. Organometallics 9 (1990) 2952
42. Ruffolo R., Decken A., Girard L., Gupta H.K., Brook M.A., and McGlinchey M. Organometallics 13 (1994) 4328
43. Hofmann M., Malisch W., Hupfer H., and Nieger M. Z. Naturfrosch. B 58 (2003) 36
44. Richardson T., de Gala S., Crabtree R.H., and Siegbahn P.E.M. J. Am. Chem. Soc. 117 (1995) 12875-12876
45. Guerra C.F., Handgraaf J.W., Baerends E.J., and Bickelhaupt F.M. J. Comput. Chem. 25 (2004) 189-210
46. Matta C.F., and Boyd R.J. The Quantum Theory of Atoms in Molecules (2007), Wiley-WCH Verlag GmbH & Co.
47. Cremer D., Kraka E., Slee T.S., Bader R., Lau C., Nguyen Dang T., and MacDougall P. J. Am. Chem. Soc. 105 (1983) 5069-5075
48. Ishikawa H., Saito A., Sugiyama M., and Mikami N. J. Chem. Phys. 123 (2005) 224309
49. Rozas I., Alkorta I., and Elguero J. J. Am. Chem. Soc. 122 (2000) 11154-11161
50. Cremer D., and Kraka E. Angew. Chem., Int. Ed. 23 (1984) 627-628
51. Espinosa E., Molins E., and Lecomte C. Chem. Phys. Lett. 285 (1998) 170-173
52. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
53. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, 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. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkar, A.M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision E.01, Gaussian, Inc., Wallingford CT, 2004.
54. Becke A.D. J. Chem. Phys. 98 (1993) 5648
55. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
56. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1.
57. ADF2007.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.
58. te Velde G., Bickelhaupt F.M., Baerends E.J., Fonseca Guerra C., van Gisbergen S.J.A., Snijders J.G., and Ziegler T. J. Comput. Chem. 22 (2001) 931-967
59. Guerra C.F., Snijders J.G., te Velde G., and Baerends E.J. Theor. Chem. Acc. 99 (1998) 391-403
60. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200-1211
61. Becke A.D. Phys. Rev. A 38 (1988) 3098-3100
62. Perdew J.P. Phys. Rev. B 33 (1986) 8822-8824
63. J.C. Ortiz, C. Bo, Xaim 1.0, 1998.
64. AIM2000 designed by Friedrich Biegler-König, University of Applied Sciences, Bielefeld, Germany.