ClMPH3 and [MPH3]+ (M=Cu, Ag, Au); A density functional study

Inorganica Chimica Acta

Volumn 262, Issue 1, 1997, Pages 61-64

  Kickelbick, Guido ^a   Schubert, Ulrich ^a  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

Density functional study; Group 11 complexes; Molecular orbital calculations; Phosphine complexes

Indexed keywords

MOLECULAR ORBITALS; PHOSPHORUS COMPOUNDS;

BOND DISSOCIATION ENERGIES; CRYSTALLOGRAPHIC DATA; DENSITY-FUNCTIONAL STUDY; ENERGY CRITERION; GRADIENT CORRECTED DENSITY FUNCTIONAL; GROUP 11 COMPLEXES; PHOSPHINE COMPLEX;

ORBITAL CALCULATIONS;

EID: 0002668494     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0020-1693(97)05484-4     Document Type: Article

References (34)

1. K.P. Hall and D.M.P. Mingos, Prog. Inorg. Chem., 32 (1984) 237.
2. F. Scherbaum, A. Grohmann, B. Huber, C. Krüger and H. Schmidbaur, Angew. Chem., Int. Ed. Engl., 27 (1988) 1544; F. Scherbaum, A. Grohmann, G. Müller and H. Schmidbaur, Angew. Chem., Int. Ed. Engl., 28 (1989) 463; O. Steigelmann, P. Bissinger and H. Schmidbaur, Angew. Chem., Int. Ed. Engl., 29 (1990) 1399.
3. F. Scherbaum, A. Grohmann, B. Huber, C. Krüger and H. Schmidbaur, Angew. Chem., Int. Ed. Engl., 27 (1988) 1544; F. Scherbaum, A. Grohmann, G. Müller and H. Schmidbaur, Angew. Chem., Int. Ed. Engl., 28 (1989) 463; O. Steigelmann, P. Bissinger and H. Schmidbaur, Angew. Chem., Int. Ed. Engl., 29 (1990) 1399.
4. F. Scherbaum, A. Grohmann, B. Huber, C. Krüger and H. Schmidbaur, Angew. Chem., Int. Ed. Engl., 27 (1988) 1544; F. Scherbaum, A. Grohmann, G. Müller and H. Schmidbaur, Angew. Chem., Int. Ed. Engl., 28 (1989) 463; O. Steigelmann, P. Bissinger and H. Schmidbaur, Angew. Chem., Int. Ed. Engl., 29 (1990) 1399.
5. N. Rösch, A. Görling, D.E. Ellis and H. Schmidbaur, Angew. Chem., 101 (1989) 1410.
6. D.G. Evans and D.M.P. Mingos, J. Organomet. Chem., 232 (1982) 171.
7. P. Schwerdtfeger, J. Am. Chem. Soc., 111 (1989) 7261.
8. O.D. Häberlen and N. Rösch, J. Phys. Chem., 97 (1993) 4970.
9. I. Antes and G. Frenking, Organometallics, 14 (1995) 4263.
10. I. Antes, S. Dapprich, G. Frenking and P. Schwerdtfeger, Inorg. Chem., 35 (1996) 35; this paper was published after submission of our manuscript.
11. (a) G.A. Bowmaker, J.D. Cotton, P.C. Healy, J.D. Kildea, S.B. Silong, B.W. Skelton and A.H. White, Inorg. Chem., 28 (1989) 1462;
12. (b) L.-J. Baker, G.A. Bowmaker, D. Camp, Effendy, P.C. Healy, H. Schmidbaur, O. Steigelmann and A.H. White, Inorg. Chem., 31 (1992) 3656;
13. (c) N.C. Baenziger, W.E. Bennett and D.M. Soboroff, Acta Crystallogr., Sect. B, 32 (1976) 962.
14. T.V. Russo, R.L. Martin and P.J. Hay, J. Chem. Phys., 101 (1994) 7729.
15. A. Ricca and C.W. Bauschlicher, Jr., J. Phys. Chem., 98 (1994) 12899.
16. R.H. Hertwig, J. Hrusak, D. Schröder, W. Koch and H. Schwarz, Chem. Phys. Lett., 236 (1995) 194.
17. C.W. Bauschlicher, Jr. and H. Partridge, Chem. Phys. Lett., 240 (1995) 533.
18. S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 57 (1980) 1200.
19. A.D. Becke, J. Chem. Phys., 98 (1993) 5648.
20. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37 (1988) 785.
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.W. Wong, J.B. Foresman, M.A. Robb, M. Head-Gordon, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, Gaussian 92/DFT, Revision G.4, Gaussian, Inc., Pittsburgh, PA, 1993.
22. P.J. Hay and W.R. Wadt, J. Chem. Phys., 82 (1985) 299.
23. P. Pyykkö, Chem. Rev., 88 (1988) 563.
24. W.J. Stevens, M. Krauss, H. Basch and P.G. Jasien, Can. J. Chem., 70 (1992) 612.
25. M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. DeFrees and J.A. Pople, J. Chem. Phys., 77 (1982) 3654.
26. (a) H. Schmidbaur, G. Weidenhiller, O. Steigelmann and G. Müller, Chem. Ber., 123 (1990) 285;
27. (b) K. Angermaier, E. Zeller and H. Schmidbaur, J. Organomet. Chem., 472 (1994) 371.
28. G. Nicolas and F. Spiegelmann, J. Am. Chem. Soc., 112 (1990) 5410.
29. L.A. Eriksson, L.G.M. Pettersson, P.E.M. Siegbahn and U. Wahlgren, J. Chem. Phys., 102 (1995) 872; A. Ricca and C.W. Bauschlicher, Jr., Theor. Chim. Acta, 92 (1995) 123; C. Adamo and F. Lelj, J. Chem. Phys., 103 (1995) 10605; J. Hrusak, R.H. Hertwig, D. Schröder, P. Schwerdtfeger, W. Koch and H. Schwarz, Organometallics, 14 (1995) 1284.
30. L.A. Eriksson, L.G.M. Pettersson, P.E.M. Siegbahn and U. Wahlgren, J. Chem. Phys., 102 (1995) 872; A. Ricca and C.W. Bauschlicher, Jr., Theor. Chim. Acta, 92 (1995) 123; C. Adamo and F. Lelj, J. Chem. Phys., 103 (1995) 10605; J. Hrusak, R.H. Hertwig, D. Schröder, P. Schwerdtfeger, W. Koch and H. Schwarz, Organometallics, 14 (1995) 1284.
31. L.A. Eriksson, L.G.M. Pettersson, P.E.M. Siegbahn and U. Wahlgren, J. Chem. Phys., 102 (1995) 872; A. Ricca and C.W. Bauschlicher, Jr., Theor. Chim. Acta, 92 (1995) 123; C. Adamo and F. Lelj, J. Chem. Phys., 103 (1995) 10605; J. Hrusak, R.H. Hertwig, D. Schröder, P. Schwerdtfeger, W. Koch and H. Schwarz, Organometallics, 14 (1995) 1284.
32. L.A. Eriksson, L.G.M. Pettersson, P.E.M. Siegbahn and U. Wahlgren, J. Chem. Phys., 102 (1995) 872; A. Ricca and C.W. Bauschlicher, Jr., Theor. Chim. Acta, 92 (1995) 123; C. Adamo and F. Lelj, J. Chem. Phys., 103 (1995) 10605; J. Hrusak, R.H. Hertwig, D. Schröder, P. Schwerdtfeger, W. Koch and H. Schwarz, Organometallics, 14 (1995) 1284.
33. E.D. Glendening, A.E. Reed, J.E. Carpenter and F. Weinhold, NBO, Version 3.1
34. A.E. Reed, L.A. Curtiss and F. Weinhold, Chem. Rev., 88 (1988) 899.