Phosphinidene transition metal complexes: A combined ab initio MO-DFT study of Cr(CO)5-PR

European Journal of Inorganic Chemistry

Volumn , Issue 1, 1999, Pages 107-115

  Creve, Steven ^a   Pierloot, Kristine ^a   Nguyen, Minh Tho ^a   Vanquickenborne, Luc G ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

Ab initio calculations; Carbonyl complexes; Density functional calculations; Phosphinidene

Indexed keywords

BINDING ENERGY; CHARGE TRANSFER; CHROMIUM COMPOUNDS; GROUND STATE; METAL COMPLEXES; TRANSITION METALS;

AB INITIO CALCULATIONS; AB INITIO MO; AB INITIO MO CALCULATION; CARBONYL COMPLEXES; DENSITY-FUNCTIONAL CALCULATIONS; DFT CALCULATION; DFT STUDY; LIGAND-TO-METAL CHARGE TRANSFERS; PHOSPHINIDENES; TRANSITION-METAL COMPLEX;

DENSITY FUNCTIONAL THEORY;

CARBONYL DERIVATIVE; LIGAND; METAL COMPLEX; PHOSPHORUS;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; COMPLEX FORMATION; CONFORMATION; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 0032775804     PISSN: 14341948     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1099-0682(199901)1999:1<107::AID-EJIC107>3.0.CO;2-4     Document Type: Article

References (33)

1. X. Li, S. I. Weisman, T.-S. Lin, P. P. Gaspar, A. H. Cowley, A. I. Smirnov, J. Am. Chem. Soc. 1994, 116, 7899.
2. F. Mathey, Multiple bonds and low coordination in phosphorus chemistry, Georg Thieme Verlag, New York, 1990.
3. M. T. Nguyen, A. Van Keer, L. G. Vanquickenborne, J. Org. Chem. 1996, 61, 7077.
4. M. T. Nguyen, A. Van Keer, L. A. Eriksson, L. G. Vanquickenborne, Chem. Phys. Lett. 1996, 254, 307.
5. M. T. Nguyen, S. Creve, L. G. Vanquickenborne, J. Chem. Phys. 1996, 105, 1922.
6. M. T. Nguyen, A. Van Keer, L. G. Vanquickenborne, J. Organomet. Chem. 1997, 529, 3.
7. T. P. Hamilton, A. G. Willis, S. D. Williams, Chem. Phys. Lett. 1995, 246, 59.
8. V. Parasuk, C. J. Cramer, Chem. Phys. Lett. 1996, 260, 7.
9. F. Mercier, B. Deschamps, F. Mathey, J. Am. Chem. Soc. 1989, 111, 9098.
10. A. Marinetti, F. Mathey, Organometallics 1984, 3, 456.
11. B. Wang, K. Lammerstma, J. Am. Chem. Soc. 1994, 116, 10486.
12. G. Trinquier, G. Bertrand, Inorg. Chem. 1985, 24, 3842.
13. D. Gonbeau, G. Pfister-Guillouzo, A. Marinetti, F. Mathey, Inorg. Chem. 1985, 24, 4133.
14. J. -G. Lee, J. E. Boggs, A. H. Cowley, Polyhedron 1986, 5, 1027.
15. S. Creve, K. Pierloot, M. T. Nguyen, Chem. Phys. Lett. 1998, 255, 429.
16. K. B. Dillon, F. Mathey, J. F. Nixon, Phosphorus: the carbon copy. From organophosphorus to phospha-organic chemistry, Wiley, Chichester, 1998.
17. A. D. Becke, J. Chem. Phys. 1993, 89, 5648.
18. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
19. A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
20. A. J. H. Wachters, J. Chem. Phys. 1970, 52, 1033.
21. P. J. Hay, J. Chem. Phys. 1977, 66, 4377.
22. K. Pierloot, B. Dumez, P.-O. Widmark, B. O. Roos, Theor. Chim. Acta 1995, 90, 87.
23. IBM Corporation, Mulliken, version 1.1.0, 1994.
24. K. Anderson, M. R. A. Blomberg, M. P. F. Fulsher, V. Kell, R. Lindh, P.-A. Malmqvist, J. Noga, J. Olsen, B. O. Roos, A. J. Sadlej, P. E. M. Siegbahn, M. Urban, MOLCAS-4.0, University of Lund, Sweden, 1996.
25. B. J. Persson, B. O. Roos, K. Pierloot, J. Chem. Phys. 1994, 101, 6810.
26. M. T. Nguyen, S. Creve, L. G. Vanquickenborne, J. Phys. Chem. A 1997, 101, 3174.
27. T. Ziegler, Chem. Rev. 1991, 91, 651.
28. G. Rauhut, P. Pulay, J. Phys. Chem. 1995, 99, 3093.
29. P. J. Hay, J. Phys. Chem. 1996, 100, 5.
30. J. Andzelm, J. Baker, A. Scheier, M. Wrinn, Int. J. Quant. Chem. 1995, 56, 733.
31. V. G. Malkin, O. L. Malkina, L. A. Eriksson, D. R. Salahub, Modern Density Functional Theory: A Tool for Chemistry, vol. 2, Elsevier, Amsterdam, 1995.
32. M. Kaupp, V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Eur. J. 1996, 2, 24.
33. G. Huttner, S. Schelle, J. Organomet. Chem. 1973, 47, 383.