Partial charges as reactivity descriptors for nitrido complexes

Journal of Molecular Structure: THEOCHEM

Volumn 913, Issue 1-3, 2009, Pages 1-7

  Hedegård, Erik D ^a   Bendix, Jesper ^a   Sauer, Stephan P A ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

DFT; Nitrido complexes; Population analysis; Reactivity

Indexed keywords

EID: 70349316247     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.06.042     Document Type: Article

References (51)

1. Yandulov D.V., and Schrock R.R. Science 301 (2003) 76
2. Chatt J., Dilworth J.R., and Richards R.L. Chem. Rev. 78 (1978) 589
3. Magnussen M., and Bendix J. Acta Cryst. C 59 (2003) 342
4. Crevier T.J., Bennett B.K., Soper J.D., Bowman J.A., Dehestani A., Hrovat D.A., Lovett S., Kaminsky W., and Mayer J.M. J. Am. Chem. Soc. 123 (2001) 1059
5. McCarthy M.R., Crevier T.J., Bennett B.B., Dehestani A., and Mayer J.M. J. Am. Chem. Soc. 122 (2000) 12391
6. Griffith W. Coord. Chem. Rev. 8 (1972) 369
7. Dehnicke K., and Strähle J. Angew. Chem. Int. Ed. 20 (1981) 413
8. Dehnicke K., and Strähle J. Angew. Chem. Int. Ed. 31 (1992) 955
9. Eikey R.-A., and Abu-Omar M.-M. Coord. Chem. Rev. 243 (2003) 83
10. Bishop M.W., Chatt J., Dilworth J.R., Neaves B.D., Dahlstrom P., Hyde J., and Zubieta J. J. Organomet. Chem. 213 (1981) 109
11. Wong W.-T., Lau T.-C., and Wong T.-W. Inorg. Chem. 28 (1999) 6181
12. Not only the HOMO and LUMO are included in the term "frontier orbital". Here both HOMO and LUMO but also higher (or lower) orbitals which have profound d-character can be included.
13. Mayer J.M., and Nugent W.A. Metal-Ligand Multiple Bonds. first ed. (1988), Wiley & Sons
14. Bachler V. J. Comp. Chem. 26 (2005) 532
15. Spuhler P., Lein M., and Frenkin G. Z. Anorg. Allg. Chem. 629 (2003) 803
16. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833
17. Reed A.E., Weinstock R.B., and Weinhold F. J. Chem. Phys. 83 (1985) 735
18. Reed A.E., Weinstock R.B., and Weinhold F. Chem. Rev. 88 (1988) 899
19. Hirshfeld F.L. Theor. Chim. Acta (Berl.) 44 (1977) 129
20. Bickelhaupt F.M., Van Eikema Hommes N.J.R., Guerra C.F., and Baerends E.J. Organometallics 15 (1996) 2923
21. Guerra C.F., Handgraaf J.-W., Baerends E.J., and Bickelhaupt F.M. J. Comp. Chem. 25 (2003) 189
22. A scheme which has also received much attention is the Atoms In Molecules (AIM) method of Bader [R.F.W. Bader, Chem. Rev. 91 (1991) 893]. The required gradients in the AIM definition of atomic charges makes the method computationally expensive compared to the others and it has not been considered in this study.
23. Bendix J. J. Am. Chem. Soc. 125 (2003) 13348
24. Bendix J., Wilson S.R., and Prussak-Wieckowska T. Acta Cryst. C54 (1998) 923
25. Du Bois J., Tomooka C.S., Hong J., and Carreira E.M. Acc. Chem. Res. 30 (1997) 364
26. 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. 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, Y. Ayala, K. Morokuma, G.A. Voth, 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, Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.05, Gaussian, Inc., Pittsburgh PA, 2003.
27. Perdew J., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6687
28. Hay J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
29. Wadt W.R., and Hay J. J. Chem. Phys. 82 (1985) 284
30. Hay J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
31. Häussermann A.U., Dolg M., Stoll H., and Preuss H. Theor. Chim. Acta 77 (1990) 123
32. Dolg M., Stoll H., and Preuss H. J. Chem. Phys. 86 (1987) 866
33. Stevens W.J., and Krauss M. Can. J. Phys. 82 (1992) 612
34. Stevens W.J., Basch H., and Krauss M. J. Phys. Chem. 81 (1984) 6026
35. Becke A.D. Phys. Rev. A 38 (1988) 3098
36. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
37. Stephens P.J., Devlin F.J., Chabalowski C.F., and Frisch MJ. J. Phys. Chem. 98 (1994) 11623
38. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77;78E (1996;1997E) 3865;1396E.
39. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
40. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 98 (1993) 1358
41. Balabanov N.B., and Peterson K.A. J. Chem. Phys. 123 (2005) 064107
42. te Velde G., Bickelhaupt F.M., Baerends E.J., Guerra C.F., van Gisbergen S.J.A., Snijders G.J., and Ziegler T. J. Comp. Chem. 22 (2001) 931
43. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
44. See Ref. [24].
45. Meyer K., Bendix J., Metzler-Nolte N., Weyhermüller T., and Wieghardt K. J. Am. Chem. Soc. 120 (1998) 7260
46. Critchlow S.C., Lerchen M.E., Smith R.C., and Doherty N.M. J. Am. Chem. Soc. 110 (1988) 8071
47. L. Pauling, J. Chem. Soc. (1948), 1461 and L. Pauling, The Nature of the Chemical Bond, third ed., Cornell University Press, New York, 1960 (Chapters 5-7).
48. Feller D.J. Comp. Chem. 17 (1996) 1571
49. Klamt A., and Schürmann G. Perkin Trans. 2 (1993) 799
50. Pye C.C., and Ziegler T. Theor. Chem. Acc. 101 (1999) 396
51. Hummel P., and Gray H.B. Coord. Chem. Rev. 251 (2007) 554