Novel transition metal multiple bonding - Myth or reality? A computational study of boryl complexes

Inorganica Chimica Acta

Volumn 345, Issue , 2003, Pages 70-80

  Cundari, Thomas R ^a,b   Zhao, Yong ^a  

^a University of Memphis   (United States)

^b UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

Ab initio study; Boryl complexes; Metal multiple bonding

Indexed keywords

BORON; DENSITY FUNCTIONAL THEORY; MECHANICS; MOLECULAR MODELING; QUANTUM CHEMISTRY; QUANTUM THEORY;

AB INITIO STUDY; BORYL COMPLEXES; COMPUTATIONAL INVESTIGATION; DENSITY-FUNCTIONAL METHODS; EXPERIMENTAL PROTOTYPE; MULTIPLE BONDING; QUANTUM MECHANICS/MOLECULAR MECHANICS; SEMI-EMPIRICAL QUANTUM MECHANICS;

TRANSITION METALS;

BORYL COMPLEX; METAL COMPLEX; TRANSITION ELEMENT; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; ENERGY; GEOMETRY; METAL BINDING; MOLECULAR MECHANICS; QUANTUM MECHANICS; SPECTROSCOPY;

EID: 0037430640     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0020-1693(02)01297-5     Document Type: Article

References (90)

1. Cundari T.R. Computational Organometallic Chemistry. 2001;Marcel Dekker, New York.
2. Schrock R.R. J. Am. Chem. Soc. 96:1974;6796.
3. Schrock R.R. Acc. Chem. Res. 12:1979;98.
4. Cundari T.R. Chem. Rev. 100:2000;807.
5. Nugent W.A., Mayer J.M. Metal-Ligand Multiple Bonds. 1988;Wiley, New York.
6. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
7. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
8. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
9. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
10. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
11. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
12. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
13. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
14. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
15. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
16. nM=NR) complexes: (a) D.E. Wigley, Prog. Inorg. Chem. 42 (1995) 239; (b) B.L. Haymore, E.A. Maatta, R.D.Wentworth, J. Am. Chem. Soc. 101 (1979) 2063; (c) T.A. Coffey, G.D. Forster, G. Hogarth, A. Sella, Polyhedron 12 (1993) 2741; (d) D.W.H. Rankin, H.E. Robinson, A.A. Danopoulos, P.D. Lyne, D.M.P. Mingos, G. Wilkinson, J. Chem. Soc., Dalton Trans. (1994) 1563; (e) G. Parkin, A. van Asselt, D.J. Leahy, L. Whinnery, N.G. Hua, R.W. Quan, L.M. Henling, W.P. Schaefer, B.D. Santarsiero, J.E. Bercaw, Inorg. Chem. 31 (1992) 82; (f) M.H. Schofield, T.P. Kee, J.T. Anhaus, R.R. Schrock, K.H. Johnson, W.M. Davis, Inorg. Chem. 30 (1991) 3595; (g) M.L.H. Green, G. Hogarth, P.C. Konidaris, P. Mountford, J. Chem. Soc., Dalton Trans. (1990) 3781; (h) K.A. Jorgensen, Inorg. Chem. 32 (1993) 1521; (i) V.C. Gibson, E.L. Marshall, C. Redshaw, W. Clegg, M.R.J. Elsegood, J. Chem. Soc., Dalton Trans. (1996) 4197; (j) V.C. Gibson, W. Clegg, P.M. Dwyer, M.R.J. Elsegood, A. Bell, E.L. Marshall, J. Chem. Soc., Chem. Commun. (1994) 2247; (k) D.C. Bradley, S.R. Hodge, J.D. Runnacles, M. Hughes, J. Mason, R.L. Richards, J. Chem. Soc., Dalton Trans. (1992) 1663.
17. imido-C bond angles, see: Cundari T.R., Russo M. J. Chem. Info. Comput. Sci. 41:2001;281.
18. Cundari T.R. J. Am. Chem. Soc. 114:1992;7879.
19. Pandey K.K. Indian J. Chem., Sect. A. 40A:2001;720.
20. Pandey Krishna K. Inorg. Chem. 40:2001;5092.
21. Giju K.T., Bickelhaupt F.M., Frenking G. Inorg. Chem. 39:2000;4776.
22. Chen H., Hartwig J.F. Angew. Chem., Int. Ed. 38:1999;3391.
23. Waltz K.M., Hartwig J.F. J. Am. Chem. Soc. 122:2000;11358.
24. Waltz K.M., Nuhoro C.N., Hartwig J.F. Organometallics. 18:1999;3383.
25. Waltz K.M., He X., Muhoro C.N., Hartwig J.F. J. Am. Chem. Soc. 117:1995;11357.
26. Kawamura K., Hartwig J.F. J. Am. Chem. Soc. 123:2001;8422.
27. Rablen P.R., Hartwig J.F., Nolan S.P. J. Am. Chem. Soc. 116:1994;4121.
28. Musaev D.G., Morokuma K. J. Phys. Chem. 100:1996;6509.
29. Sakaki S., Kai S., Sugimoto M. Organometallics. 18:1999;4825.
30. Smith M.R. Prog. Inorg. Chem. 48:1999;505.
31. Irvine G.J., Lesley M.J.G., Marder T.B., Norman N.C., Rice C.R., Robins E.G., Roper W.R., Whittell G.R., Wright L. J. Chem. Rev. 98:1998;2685.
32. Braunschweig H. Angew. Chem., Int. Ed. 37:1998;1786.
33. Schmidt M.W., Baldridge K.K., Boatz J.A., Jensen J.H., Koseki S., Matsunaga N., Gordon M.S., Nguyen K.A., Su S., Windus T.L., Elbert S.T. J. Comp. Chem. 14:1993;1347.
34. JAGUAR, Schrodinger, Inc., Portland, OR ( http://www.schrodinger.com/Products/jaguar.html ).
35. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
36. Krauss M., Stevens W.J., Basch H., Jasien P.G. Can. J. Chem. 70:1992;612.
37. Cundari T.R., Benson M.T., Lutz M.L., Sommerer S.O. Boyd D., Lipkowitz K. Reviews in Computational Chemistry. 8:1996;145-202 VCH, New York.
38. Veige A.S., Slaughter L.M., Wolczanski P.T., Matsunaga N., Decker S.A., Cundari T.R. J. Am. Chem. Soc. 123:2001;6419.
39. Cundari T.R., Decker S.A. Organometallics. 20:2001;2827.
40. Smith J.M., Lachicotte R.J., Rodgers K.R., Lukat-Rodgers G., Pittard K.A., Cundari T.R., Holland P.L. J. Am. Chem. Soc. 123:2001;9222.
41. See F. Maseras, in Ref. [1], pp. 159-183.
42. Jay Ponder Lab, Dept. of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St. Louis, MI( http://dasher.wustl.edu/tinker/ ).
43. Maseras F., Morokuma K. J. Comp. Chem. 16:1995;1170.
44. Lii J.H., Allinger N.L. J. Am. Chem. Soc. 111:1989;8576.
45. Lii J.H., Allinger N.L. J. Am. Chem. Soc. 111:1989;8566.
46. Lii J.H., Allinger N.L., Yuh Y.H. J. Am. Chem. Soc. 111:1989;8551.
47. Titan, Schrödinger, Inc., Portland, OR ( http://www.schrodinger.com/Products/titan.html ).
48. Spartan, Wavefunction, Inc., Irvine, CA ( http://www.wavefun.com ).
49. Cundari T.R., Deng J. J. Chem. Info. Comput. Sci. 39:1999;376.
50. Cundari T.R., Deng J., Fu W. Int. J. Quantum Chem. 77:2000;421.
51. Cao M., Liem V., Hoffman N.W., Kwan M.L., Little J.K., McGilvray J.M., Morris C.B., Soderberg B.C., Wierzbicki Q., Cundari T.R., Lake C.M., Valente E.A. Organometallics. 20:2001;2270.
52. TIPBOJ, tris(Trimethylphosphine)-bis((1,2-catecholato)boryl)-cobalt(II). Dai Chaoyang, Stringer G., Corrigan J.F., Taylor N.J., Marder T.B., Norman N.C. J. Organomet. Chem. 513:1996;273.
53. ZOQXUY, cis-Tetracarbonyl-bis(4-t-butylcatecholborane)-iron. He X., Hartwig J.F. Organometallics. 15:1996;400.
54. 6-Mesitylene)-tris(2,1,3-boradioxainden-2-yl)-iridium. Nguyen P., Blom H.P., Westcott S.A., Taylor N.J., Marder T.B. J. Am. Chem. Soc. 115:1993;9329.
55. RIFTOP, mer-cis-bis(Catecholatoboryl)-chloro-tris(trimethylphosphine)-iridium(III). Dai C., Stringer G., Marder T.B., Baker R.T., Scott A.J., Clegg W., Norman N.C. Can. J. Chem. 74:1996;2026.
56. SIRSOB, mer-Chloro-((1,2-phenylenedioxy)boryl-B)-tris(trimethylphosphine)-hydrido- iridium. Knorr J.R., Merola J.S. Organometallics. 9:1990;3008.
57. PEWLUY, Carbonyl-chloro-hydrido-bis(triphenylphosphine)-catecholboryl-iridium dichloromethane solvate. Westcott S.A., Marder T.B., Baker R.T., Calabrese J.C. Can. J. Chem. 71:1993;930.
58. 6-p-Tolyl)-tris(2,1,3-boradioxainden-2-yl)-iridium. Nguyen P., Blom H.P., Westcott S.A., Taylor N.J., Marder T.B. J. Am. Chem. Soc. 115:1993;9329.
59. NICZUU, bis((Catecholato)boryl)-chloro-bis(triethylphosphine)-iridium(III). Clegg W., Lawlor F.J., Marder T.B., Nguyen P., Norman N.C., Orpen A.G., Quayle M.J., Rice C.R., Robins E.G., Scott A.J., Souza F.E.S., Stringer G., Whittell G.R. J. Chem. Soc., Dalton Trans. 1998;301.
60. REKWIN, (1,2-bis(Dimethylphosphino)ethane)-(1,3-dimethyl-1,3,2-diazaboracyclo- pentan-2-yl)-(trimethylstannyl)-palladium. Onozawa S.-Y., Hatanaka Y., Sakakura T., Shimada S., Tanaka M. Organometallics. 15:1996;5450.
61. RAWLUW, cis-bis((Catecholato)boryl)-(1,4-bis(di-phenylphosphino)butane)-platinum. Lesley G., Nguyen P., Taylor N.J., Marder T.B., Scott A.J., Clegg W., Norman N.C. Organometallics. 15:1996;5137.
62. NIKYIP, cis-bis(Difluoroboryl)-bis(triphenylphosphine)-platinum toluene solvate. Kerr A., Marder T.B., Norman N.C., Orpen A.G., Quayle M.J., Rice C.R., Timms P.L., Whittell G.R. Chem. Commun. 1998;319.
63. NUFCEW, cis-bis(Triphenylphosphine)-bis(((S)-phenylethane-1,2-diolato)boryl)- platinum(II) dichloromethane solvate. Clegg W., Johann T.R.F., Marder T.B., Norman N.C., Orpen A.G., Peakman T.M., Quayle M.J., Rice C.R., Scott A.J. J. Chem. Soc., Dalton Trans. 1998;1431.
64. RAWLIK, cis-bis((4-t-Butylcatecholato)boryl)-bis(triphenylphosphine)-platinum. Lesley G., Nguyen P., Taylor N.J., Marder T.B., Scott A.J., Clegg W., Norman N.C. Organometallics. 15:1996;5137.
65. ZUJHUH, cis-bis((Pinacolatoboryl)-triphenylphosphine)-platinum(0) toluene. Ishiyama T., Matsuda N., Murata M., Ozawa F., Suzuki A., Miyaura N. Organometallics. 15:1996;713.
66. NUFCAS, cis-bis(Triphenylphosphine)-bis(((R,R)-dimethyl-L-tartrato-O,O′) boryl)-platinum(II) toluene solvate. Clegg W., Johann T.R.F., Marder T.B., Norman N.C., Orpen A.G., Peakman T.M., Quayle M.J., Rice C.R., Scott A.J. J. Chem. Soc., Dalton Trans. 1998;1431.
67. RAWLEG, cis-bis(Triphenylphosphine)-bis((catecholato)boryl)-platinum perdeutero-benzene. Lesley G., Nguyen P., Taylor N.J., Marder T.B., Scott A.J., Clegg W., Norman N.C. Organometallics. 15:1996;5137.
68. YUGGEM, cis-bis((Catecholato-O,O′)boryl)-bis(triphenylphosphine)-platinum toluene solvate. Iverson C.N., Smith M.R. III. J. Am. Chem. Soc. 117:1995;4403.
69. RAWLOQ, cis-bis((Catecholato)boryl)-(bis(diphenylphosphino)ethane)-platinum. Lesley G., Nguyen P., Taylor N.J., Marder T.B., Scott A.J., Clegg W., Norman N.C. Organometallics. 15:1996;5137.
70. TUCTUG, (1,2-Catecholatoboryl)-tetrakis(trimethylphosphine)-rhodium(III). Dai C., Stringer G., Marder T.B., Scott A.J., Clegg W., Norman N.C. Inorg. Chem. 36:1997;272.
71. SITKUB, Chloro-hydrido-(catecholatoboryl-B)-bis(triisopropylphosphine)-rhodium(III). Westcott S.A., Taylor N.J., Marder T.B., Baker R.T., Jones N.J., Calabrese J.C. Chem. Commun. 1991;304.
72. TUCVAO, (tris(1,2-Catecholato)boryl)-tris(trimethylphosphine)-rhodium toluene solvate. Dai C., Stringer G., Marder T.B., Scott A.J., Clegg W., Norman N.C. Inorg. Chem. 36:1997;272.
73. NICZEE, bis((Catecholato)boryl)-chloro-bis(triphenylphosphine)-rhodium(III) dichloromethane solvate. Clegg W., Lawlor F.J., Marder T.B., Nguyen P., Norman N.C., Orpen A.G., Quayle M.J., Rice C.R., Robins E.G., Scott A.J., Souza F.E.S., Stringer G., Whittell G.R. J. Chem. Soc., Dalton Trans. 1998;301.
74. NICZII, Chloro-bis((3-methyl-catecholato)boryl)-bis(triphenylphosphine)-rhodium(III) dichloromethane n-hexane solvate. Clegg W., Lawlor F.J., Marder T.B., Nguyen P., Norman N.C., Orpen A.G., Quayle M.J., Rice C.R., Robins E.G., Scott A.J., Souza F.E.S., Stringer G., Whittell G.R. J. Chem. Soc., Dalton Trans. 1998;301.
75. NICZOO, bis((Catecholato)boryl)-chloro-bis(triethylphosphine)-rhodium(III). Clegg W., Lawlor F.J., Marder T.B., Nguyen P., Norman N.C., Orpen A.G., Quayle M.J., Rice C.R., Robins E.G., Scott A.J., Souza F.E.S., Stringer G., Whittell G.R. J. Chem. Soc., Dalton Trans. 1998;301.
76. WAMBOB, bis(Catecholboronato-B)-bis(triphenylphosphine)-chloro-rhodium(III)-1,2- dichloroethane solvate. Baker R.T., Calabrese J.C., Westcott S.A., Nguyen P., Marder T.B. J. Am. Chem. Soc. 115:1993;4367.
77. 5-Cyclopentadienyl)-bis(4-t-butylcatecholboranyl)- tungsten benzene solvate. Hartwig J.F., He X. Organometallics. 15:1996;5350.
78. 5-Cyclopentadienyl)-hydrido-(catecholboranyl)-tungsten. Hartwig J.F., He X. Organometallics. 15:1996;5350.
79. Allen F.H., Kennard O. Chem. Design Autom. News. 8:1993;31.
80. Frenking G., Antes I., Bohme M., Dapprich S., Ehlers A.W., Jonas V., Neuhaus A., Otto M., Stegmann R., Veldkamp A., Vyboishchikov S.F. Reviews in Computational Chemistry. 8:1996;63-144 VCH, New York.
81. The recent special issue of Chem. Rev. on computational transition metal chemistry provides an excellent survey of the current state of the art. Chem. Rev. 100 (2000) 351.
82. s symmetry needed to avoid collapse of the individual conformers to the lowest energy conformer upon PM3(tm) geometry optimization.
83. Porterfield W.W. Inorganic Chemistry. 1984;168 Addison-Wesley, Reading, MA.
84. This distortion is seen for QM/MM-1 partitions regardless of whether RHF or density functional theory (BLYP functional) is employed, suggesting the deficiency arises from the inadequacy of the partitioning scheme.
85. 2d conformations.
86. Ziegler T. Can. J. Chem. 73:1995;743.
87. Chermett H. Coord. Chem. Rev. 178-180:1998;699.
88. Becke A.D. Phys. Rev. A. 38:1988;3098.
89. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
90. Heřmánek S., Hnyk D., Bühl M. Siebert W. Advances in Boron Chemistry. 1997;30-37 Royal Society of Chemistry, Cambridge.