Quantum chemistry studies on the Ru-M interactions and the 31P NMR in [Ru(CO)3(Ph2Ppy)2(MCl2)] (M = Zn, Cd, Hg)

Journal of Organometallic Chemistry

Volumn 691, Issue 9, 2006, Pages 1927-1933

  Xu, Xuan ^a,b   Fang, Liang ^b   Chen, Zhao Xing ^b   Yang, Guo Chun ^a   Sun, Shi Ling ^a   Su, Zhong Min ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

^b SOUTH CHINA NORMAL UNIVERSITY   (China)

Author keywords

31P NMR; Ru(CO)3(Ph2Ppy)2(MCl2) (M = Zn, Cd, Hg); DFT; GIAO; Metal metal interaction

Indexed keywords

BINDING ENERGY; CHEMICAL REACTIONS; CHLORINE; COBALT; MERCURY (METAL); NUCLEAR MAGNETIC RESONANCE; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; RUTHENIUM;

BACK-DONATION EFFECT; CHEMICAL SHIFTS; DELOCALIZATION; DFT; GIAO; MCL2)] (M = ZN, CD, HG; METAL-METAL INTERACTION; NUCLEUS; PBE0 METHOD; VALENCE ORBITAL;

QUANTUM THEORY;

EID: 33645417027     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2006.01.051     Document Type: Article

References (44)

1. C. Archambault, R. Bender, P. Braunstein, and Y. Dusausoy J. Chem. Soc., Dalton Trans. 2002 4084
2. P. Espinet, and K. Soulantica Coord. Chem. Rev. 93 1999 499
3. H. Ishii, M. Goyal, M. Ueda, K. Takeuchi, and M. Asai J. Mol. Catal. A 148 1999 289
4. M.M. Dell'Anna, S.J. Trepanier, R. McDonald, and M. Cowie Organometallics 20 2001 88 99
5. Z.Z. Zhang, and H. Cheng Coord. Chem. Rev. 147 1996 1
6. LA. Mendez, J. Jimenez, E. Cerrada, F. Mohr, and M. Laguna J. Am. Chem. Soc. 127 2005 852
7. S.M. Kuang, F. Xue, Z.Z. Zhang, W.M. Xue, C.M. Che, and T.C.W. Mak J. Chem. Soc., Dalton Trans. 1997 3409
8. L. Hao, M.A. Mansour, R.J. Lachicotte, H.J. Gysling, and R. Eisenberg Inorg. Chem. 39 2000 5520
9. B.H. Xia, H.X. Zhang, C.M. Che, K.H. Leung, D.L. Phillips, N. Zhu, and Z.Y. Zhou J. Am. Chem. Soc. 125 2003 10362
10. B.H. Xia, C.M. Che, and D.L. Phillips Inorg. Chem. 41 2002 3866
11. J.P. Farr, M.M. Olmstead, and A.L. Balch J. Am. Chem. Soc. 102 1980 6654
12. J.P. Farr, M.M. Olmstead, F.E. Wood, and A.L. Balch J. Am. Chem. Soc. 105 1983 792
13. A.L. Balch, H. Hope, and F.E. Wood J. Am. Chem. Soc. 107 1985 6936
14. T.J. Barder, S.M. Tetrick, R.A. Walton, F.A. Cotton, and G.L. Powell J. Am. Chem. Soc. 105 1983 4090
15. S. Lo Schiavo, E. Rotondo, G. Bruno, and F. Faraone Organometallics 10 1991 1613
16. W.H. Chan, Z.Z. Zhang, T.C.W. Mak, and C.M. Che J. Chem. Soc., Dalton Trans. 1998 803
17. S.J. Shieh, D. Li, S.M. Peng, and C.M. Che J. Chem. Soc., Dalton Trans. 1993 195
18. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78 1997 1396
19. C. Adamo, and V. Barone J. Chem. Phys. 110 1999 6158
20. P. Schwerdtfeger, M. Dolg, W.H.E. Schwarz, G.A. Bowmaker, and P.D.W. Boyd J. Chem. Phys. 91 1989 1762
21. A.D. Becke J. Chem. Phys. 98 1993 5648
22. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
23. 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, 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. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople gaussian 03[CP], Revision B.03 2003 Gaussian Inc. Pittsburgh, PA
24. A. Stützer, P. Bissinger, and H. Schmidbaur Chem. Ber. 125 1992 367
25. F. London J. Phys. Radium 8 1937 397
26. R. Mc Weeny Phys. Rev. 126 1962 1028
27. R. Ditchfield Mol. Phys. 27 1974 789
28. J.L. Dodds, R. Mc Weeny, and A.J. Sadlej Mol. Phys. 41 1980 1419
29. K. Wolinski, J.F. Hilton, and P. Pulay J. Am. Chem. Soc. 112 1990 8251
30. T. Helgaker, M. Jaszundki, and K. Ruud Chem. Rev. 99 1999 293
31. G. Schreckenbach, and T. Ziegler J. Phys. Chem. 99 1995 606
32. G. Schreckenbach, and T. Ziegler Int. J. Quantum Chem. 60 1996 753
33. C. Adamo, and V. Barone Chem. Phys. Lett. 298 1998 113
34. T. Kupka, G. Pasterna, P. Lodowski, and W. Szeja Magn. Reson. Chem. 37 1999 421
35. Y. Ruiz-Morales, and T. Ziegler J. Phys. Chem. A 102 1998 3970
36. K. Eichele, R.E. Wasylishen, J.F. Corrigan, N.J. Taylor, A.J. Carty, K.W. Feindel, and G.M. Bernard J. Am. Chem. Soc. 124 2002 1541
37. J.E. Carpenter, and F.J. Weinhold Mol. Struct. (Theochem.) 169 1988 41
38. P. Zhou, Steve C.F. Au-Yeung, and X.P. Xu J. Am. Chem. Soc. 121 1999 1030
39. M. Iwaoka, H. Komatsu, T. Katsuda, and S. Tomoda J. Am. Chem. Soc. 126 2004 5309
40. Donald B. DuPre J. Phys. Chem. A 109 2005 622
41. J. Koch, I.H. Kryspin, R. Gleiter, T. Klettke, and Dirk Walther Organometallics 18 1999 4942
42. M.L. DeRider, S.J. Wilkens, M.J. Waddell, L.E. Bretscher, F. Weinhold, R.T. Raines, and J.L. Markley J. Am. Chem. Soc. 124 2002 2497
43. S.X. Tian J. Phys. Chem. B 108 2004 20388
44. H.M.T. Nguyen, M.T. Nguyen, J. Peeters, and Th. Zeegers-Huyskens J. Phys. Chem. A 108 2004 11101