Development of a ligand knowledge base, Part 1: Computational descriptors for phosphorus donor ligands

Chemistry - A European Journal

Volumn 12, Issue 1, 2005, Pages 291-302

  Fey, Natalie ^a   Tsipis, Athanassios C ^a,c   Harris, Stephanie E ^a   Harvey, Jeremy N ^a   Orpen, A Guy ^a   Mansson, Ralph A ^b  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^c UNIVERSITY OF IOANNINA   (Greece)

Author keywords

Density functional calculations; Ligand effects; P ligands; Statistical analysis; Stereoelectronic parameters

Indexed keywords

COMPLEXATION; COMPUTER SIMULATION; PHOSPHORUS; PRINCIPAL COMPONENT ANALYSIS; PROBABILITY DENSITY FUNCTION; REGRESSION ANALYSIS; STATISTICAL METHODS;

DENSITY FUNCTIONAL CALCULATIONS; LIGAND EFFECTS; P LIGANDS; STEREOELECTRONIC PARAMETERS;

PROTEINS;

EID: 29344434016     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200500891     Document Type: Article

References (75)

1. C. A. Tolman, Chem. Rev. 1977, 77, 313-348.
2. A. L. Fernandez, A. Prock, W. P. Giering, The QALE Web Site, http://www.bu.edu/qale/ (accessed June 10, 2004).
3. M. R. Wilson, A. Prock, W. P. Giering, A. L. Fernandez, C. M. Haar, S. P. Nolan, B. M. Foxman. Organometallics 2002, 21, 2758-2763, and references therein.
4. C. Babij, A. J. Poë, J. Phys. Org. Chem. 2004, 17, 162-167.
5. K. D. Cooney, T. R. Cundari, N. W. Hoffman, K. A. Pittard, M. D. Temple, Y. Zhao, J. Am. Chem. Soc. 2003, 125, 4318-4324.
6. B. J. Dunne, R. B. Morris, A. G. Orpen. J. Chem. Soc. Dalton Trans. 1991, 653-661.
7. National e-Science Centre, Defining e-Science, http://www.nesc.ac.uk/ nesc/define.html (accessed June 4, 2004).
8. F. H. Allen, Acta Crystallogr. Sect. B 2002, 58, 380-388;
9. A. G. Orpen, Acta Crystallogr. Sect. B 2002, 58, 398-406.
10. W. A. Henderson, Jr., C. A. Streuli, J. Am. Chem. Soc. 1960, 82, 5791-5794;
11. G. M. Bodner, M. P. May, L. E. McKinney, Inorg. Chem. 1980, 19, 1951-1958;
12. A. G. Orpen, N. G. Connelly, J. Chem. Soc. Chem. Commun. 1985, 1310-1311;
13. A. B. P. Lever, Inorg. Chem. 1990, 29, 1271-1285;
14. A. G. Orpen, N. G. Connelly, Organometallics 1990, 9, 1206-1210;
15. L. Chen, A. J. Poë, Coord. Chem. Rev. 1995, 143, 265-295;
16. S.S. Fielder, M. C. Osborne;, A. B. P. Lever, W.J. Pietro, J. Am. Chem. Soc. 1995, 117, 6990-6993;
17. S. Serron, S. P. Nolan, K. G. Moloy, Organometallics 1996, 15, 4301-4306;
18. J. M. Smith, B. C. Taverner, N. J. Coville, J. Organomet. Chem. 1997, 530, 131-140;
19. J. M. Smith, N.J. Coville, L. M. Cook, J. C. A. Boeyens, Organometallics 2000, 19, 5273-5280;
20. J. M. Smith, N.J. Coville, Organometallics 2001, 20, 1210-1215.
21. T. Bartik, T. Himmler, H.-G. Schulte, K. Seevogel, J. Organomet. Chem. 1984, 272, 29-41.
22. S. Joerg, R. S. Drago, J. Sales. Organometallics 1998, 17, 589-599;
23. R. S. Drago, S. Joerg, J. Am. Chem. Soc. 1996, 118, 2654-2663.
24. K. A. Bunten, L. Chen, A. L. Fernandez, A. J. Poe, Coord. Chem. Rev. 2002, 233-234, 41-51.
25. T. L. Brown, Inorg. Chem. 1992, 31, 1286-1294.
26. T. L. Brown, K. J. Lee, Coord. Chem. Rev. 1993, 128, 89-116.
27. S. T. Howard, J. P. Foreman, P.G. Edwards. Inorg. Chem. 1996, 35, 5805-5812;
28. S.T. Howard, J. A. Platts, J. Phys. Chem. 1995, 99, 9027-9033;
29. W. E. Steinmetz, Quant. Struct. Act. Relat. 1996, 15, 1-6;
30. R. J. Bubel, W. Douglass, D. P. White, J. Comput. Chem. 2000, 21, 239-246;
31. C. R. Landis, S. Feldgus, J. Uddin, C. E. Wozniak, K. G. Moloy, Organometallics 2000, 19, 4878-4886;
32. H. M. Senn, D. V. Deubel, P. E. Blöchl, A. Togni, G. Frenking, J. Mol. Str. (Theochem) 2000, 506, 233-242;
33. A.M. Gillespie, K. A. Pittard, T. R. Cundari, D. P. White, Internet Electron. J. Mol. Des. 2002, 1, 242-251.
34. L. Perrin, E. Clot, O. Eisenstein, J. Loch, R. H. Crabtree, Inorg. Chem. 2001, 40, 5806-5811.
35. G. Frenking, K. Wichmann, N. Fröhlich, J. Grobe, W. Golla, D. L. Van, B. Krebs, M. Läge, Organometallics 2002, 21, 2921-2930.
36. C. H. Suresh, N. Koga, Inorg. Chem. 2002, 41, 1573-1578.
37. H.-R. Bjørsvik, U. M. Hansen, R. Carlson, Acta Chem. Scand. 1997, 51, 733-741.
38. O. Kühl, Coord. Chem. Rev. 2005, 249, 693-704.
39. K. A. Bunten, D. H. Farrar, A. J. Poe, Organometallics 2003, 22, 3448-3454.
40. E. Burello, G. Rothenberg, Adv. Synth. Catal. 2003, 345, 1334-1340;
41. E. Burello, D. Farrusseng, G. Rothenberg, Adv. Synth. Catal. 2004, 346, 1844-1853;
42. E. Burello, P. Marion, J.-C. Galland, A. Chamard, G. Rothenberg, Adv. Synth. Catal. 2005, 347, 803-810.
43. Schrödinger Inc., Jaguar 4.0, Portland, Oregon, 2000;
44. Schrödinger LLC, Jaguar 5.0, Portland, OR, 2002.
45. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 4, The Self-Consistent Field for Molecules and Solids, McGraw-Hill, New York, 1974;
46. A.D. Becke, Phys. Rev. A 1988, 38, 3098-3100;
47. J. P. Perdew, A. Zunger, Phys. Rev. B 1981, 23, 5048-5079;
48. J. P. Perdew. Phys. Rev. B 1986, 34, 7406;
49. J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824.
50. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, F. Weinhold, NBO 5.0, Madison, 2001.
51. SPSS Inc., SPSS for Windows Release 11.5, 233 S. Wacker Drive. Chicago, Illinois 60606, 2002.
52. R Development Core Team, R: A language and environment for statistical computing, Vienna, Austria, 2004.
53. J. N. Harvey, K. M. Heslop, A. G. Orpen, P. G. Pringle, Chem. Commun. 2003, 278-279;
54. K. M. Anderson, A. G. Orpen, Chem. Commun. 2001, 2682-2683.
55. M. Torrent, M. Sola, G. Frenking, Chem. Rev. 2000, 100, 439-493.
56. A. M. Gillespie, G. R. Morello, D. P. White, Organometallics 2002, 21, 3913-3921;
57. P. T. Olsen, F. Jensen, J. Chem. Phys. 2003, 118, 3523-3531;
58. D. Balcells, G. Drudis-Solé, M. Besora, N. Dölker, G. Ujaque, F. Maseras, A. Lledós, Faraday Discuss. 2003, 124, 429-441.
59. A. Bondi, J. Phys. Chem. 1964, 68, 441-451.
60. P. Filzmoser, C. Croux, in Classification, Clustering and Data Analysis (Eds.: K. Jajuga, A. Sokolowski, H.-H. Bock), Springer, Berlin, 2002, pp. 227-234;
61. P. Geladi, Chemom. Intell. Lab. Syst. 2002, 60, 211-224.
62. P. B. Dias, M. E. M. d. Piedade, J. A. M. Simões, Coord. Chem. Rev. 1994, 135/136, 737-807.
63. R. A. Baber, A. G. Orpen, P. G. Pringle, M. J. Wilkinson, R. L. Wingad, Dalton Trans. 2005, 659-667.
64. C. Chatfield, A. J. Collins, Introduction to Multivariate Analysis, Chapman and Hall, London, 1980;
65. J. Townend, Practical Statistics for Environmental and Biological Scientists, Wiley, Chichester, 2002.
66. D. Livingstone, Data Analysis for Chemists, Oxford University Press, Oxford, 1995.
67. R. A. Baber, M. L. Clarke, K. M. Heslop, A. C. Marr, A. G. Orpen, P. G. Pringle, A. Ward, D. E. Zambrano-Williams, Dalton Trans. 2005, 1079-1085.
68. M. Hubert, P. J. Rousseeuw, S. Varboven, Chemom. Intell. Lab. Syst. 2002, 60, 101-111;
69. M. Hubert, S. Engelen, Bioinformatics 2004, 20, 1728-1736.
70. T. R. Cundari, C. Sârbu, H. F. Pop, J. Chem. Inf. Comput. Sci. 2002, 42, 1363-1369.
71. D. M. Hawkins, S. C. Basak, D. Mills, J. Chem. Inf. Comput. Sci. 2003, 43, 579-586.
72. D. M. Hawkins, J. Chem. Inf. Comput. Sci. 2004, 44, 1-12.
73. J. Shao, J. Am. Stat. Assoc. 1993, 88, 486-494.
74. J. Shao, J. Am. Stat. Assoc. 1996, 97, 655-665.
75. R. A. Mansson, A. H. Welsh, N. Fey, A. G. Orpen, unpublished results.