Browse > Article
http://dx.doi.org/10.5012/bkcs.2003.24.6.832

Theoretical Investigation of Triple Bonding between Transition Metal and Main Group Elements in (η5-C5H5)(CO)2M≡ER (M = Cr, Mo, W; E = Si, Ge, Sn, Pb; R = Terphenyl Groups)  

Takagi, Nozomi (Department of Theoretical Studies, Institute of Molecular Science)
Yamazaki, Kentaro (Department of Theoretical Studies, Institute of Molecular Science)
Nagase, Shigeru (Department of Theoretical Studies, Institute of Molecular Science)
Publication Information
Bulletin of the Korean Chemical Society / v.24, no.6, 2003 , pp. 832-836 More about this Journal
Abstract
To extend the knowledge of triple bonding between group 6 transition metal and heavier group 14 elements, the structural and bonding aspects of ($η^5-C_5H_5$)$(CO)_2$M≡ER (M = Cr, Mo, W; E = Si, Ge, Sn, Pb) are investigated by hybrid density functional calculations at the B3PW91 level. Substituent effects are also investigated with R = H, Me, $SiH_3$, Ph, $C_6H_3-2,6-Ph_2$, $C_6H_3-2,6-(C_6H_2-2,4,6-Me_3)_2$, and $C_6H_3-2,6-(C_6H_2-2,4,6- iPr_3)_2$.
Keywords
Triple bonds; Groip 6 transition metals; Groip 14 elements; Density functional calculations;
Citations & Related Records

Times Cited By Web Of Science : 10  (Related Records In Web of Science)
Times Cited By SCOPUS : 10
연도 인용수 순위
1 Pu, L.; Twamley, B.; Power, P. P. J. Am. Chem. Soc. 2000, 122, 3524.   DOI   ScienceOn
2 Kobayashi, K.; Takagi, N.; Nagase, S. Organometallics 2001, 20, 234.   DOI   ScienceOn
3 Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm,E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for MolecularCalculations; Elsevier: Amsterdam, 1984.
4 Nagase, S.; Kobayashi, K.; Takagi, N. J. Organomet. Chem.2000, 611, 264.   DOI   ScienceOn
5 Pu, L.; Senge, M. O.; Olmstead, M. M.; Power, P. P. J. Am.Chem. Soc. 1998, 120, 12682.   DOI   ScienceOn
6 Klinkhammer, K. W. Angew. Chem. Int. Ed. Engl. 1997, 36,2320.   DOI
7 Twamley, B.; Haubrich, S. T.; Power, P. P. Adv. Organomet.Chem. 1999, 44, 1.   DOI
8 Becke, A. D. Phys. Rev. 1988, A38, 3098.
9 Sekiguchi, A.; Gillete, G. R.; West, R. Organometallics 1988, 7, 1226.   DOI
10 Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.;Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; MontgomeryJr., 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.; Clifford, 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.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi,I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-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 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
11 Pietschnig, R.; West, R.; Powell, D. R. Organometallics 2000, 19, 2724.   DOI   ScienceOn
12 Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.   DOI
13 Pandey, K. K.; Lein, M.; Frenking, G. J. Am. Chem. Soc. 2003,125, 1660.   DOI   ScienceOn
14 Takagi, N.; Nagase, S. Chem. Lett. 2001, 966.
15 Perdew, J. P.; Wang, Y. Phys. Rev. 1992, B45, 13244.
16 Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.   DOI
17 Pu, L.; Power, P. P.; Boltes, I.; Herbst-Irmer, R. Organometallics2000, 19, 352.   DOI   ScienceOn
18 Takagi, N.; Nagase, S. to be published.
19 Eichler, B. E.; Phillips, A. D.; Haubrich, S. T.; Mork, B. V.; Power,P. P. Organometallics 2002, 21, 5622.   DOI   ScienceOn
20 Power, P. P. Chem. Rev. 1999, 99, 3463.   DOI   ScienceOn
21 Simons, R. S.; Power, P. P. J. Am. Chem. Soc. 1996, 118,11966.   DOI   ScienceOn
22 Becke, A. D. J. Chem. Phys. 1993, 98, 5648.   DOI   ScienceOn
23 Stender, M.; Phillips, A. D.; Wright, R. J.; Power, P. P. Angew. Chem. Int. Ed. 2002, 41, 1785.   DOI   ScienceOn
24 Takagi, N.; Nagase, S. Organometallics 2001, 20, 5498.   DOI   ScienceOn
25 Sekiguchi, A.; Zigler, S. S.; West, R. J. Am.Chem. Soc. 1986, 108, 4241.   DOI
26 Robinson, G. H. Acc. Chem. Res. 1999, 32, 773.   DOI   ScienceOn
27 Weidenbruch, M. J. Organomet. Chem. 2002, 646, 39.   DOI   ScienceOn
28 Takagi, N.; Schmidt, M. W.; Nagase, S. Organometallics 2001, 20, 1646.   DOI   ScienceOn
29 Olmstead, M. M.;Simons, R. S.; Power, P. P. J. Am. Chem. Soc. 1997, 199, 11705.
30 Filippou, A. C.; Portius, P.; Philippopoulos, A. I.; Rohde, H.Angew. Chem. Int. Ed. 2003, 42, 445.   DOI   ScienceOn
31 Mork, B. V.; Tilley, T. D. Angew. Chem. Int. Ed. 2003, 42, 357.   DOI   ScienceOn
32 Filippou, A. C.; Portius, P.; Philippopoulos, A. I. Organometallics 2002, 21,653.   DOI   ScienceOn
33 Kobayashi, K.; Nagase, S. Organometallics 1997, 16, 2489.   DOI   ScienceOn
34 West, R.; Fink, M. J.; Michl, J. Science 1981, 214, 1343.   DOI   ScienceOn
35 Phillips, A. D.; Wright, R. J.; Olmstead, M. M.; Power, P. P. J. Am.Chem. Soc. 2002, 124, 5930.   DOI   ScienceOn
36 Pu, L.; Twamley, B.; Haubrich, S. T.; Olmstead, M. M.;Mork, B. V.; Simons, R. S.;Power, P. P. J. Am. Chem. Soc. 2000,122, 650.   DOI   ScienceOn
37 Jutzi, P. Angew. Chem. Int. Ed. 2000, 39, 3797.   DOI   ScienceOn
38 Okazaki, R.; West, R. Adv. Organomet.Chem. 1996, 39, 231.   DOI
39 Klinkhammer, K. Polyhedron 2002, 21, 587.   DOI   ScienceOn
40 Filippou, A. C.; Philippopoulos, A. I.; Portius, P.; Neumann, D.U. Angew. Chem. Int. Ed. 2000, 39, 2778.   DOI   ScienceOn
41 Francl, M. N.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon,M. S.; Defrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.   DOI
42 Takagi, N.; Nagase, S. Eur. J. Inorg. Chem. 2002, 2775.
43 Clyburne, J. A. C.; McMullen, N. Coord.Chem. Rev. 2000, 210, 73.   DOI   ScienceOn