Water adducts of BX3 and CX3+: Implications for structure, bonding, and reactivity

Journal of the American Chemical Society

Volumn 126, Issue 24, 2004, Pages 7571-7577

  Krossing, Ingo ^a   Raabe, Ines ^a  

^a UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN BONDS; POSITIVE IONS; REACTION KINETICS; WATER;

DELOCALIZATION; WATER ADDUCTS;

BORON COMPOUNDS;

BORON; BROMINE; HALOGEN; IODINE; ORGANIC COMPOUND; OXYGEN; WATER;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPLEX FORMATION; HYDROGEN BOND; OXYGEN AFFINITY;

BORON COMPOUNDS; CARBON; CATIONS; HALOGENS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; WATER;

EID: 2942691412     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja030274x     Document Type: Article

References (50)

1. (a) Olah, G. A. J. Org. Chem. 2001, 66, 5943.
2. (b) Prakash, G. K. S., Schleyer, P. v. R., Eds. Stable Carbocation Chemistrry; Wiley: New York, 1997.
3. (a) Olah, G. A.; Rasul, G.; Heiliger, L.; Prakash, G. K. S. J. Am. Chem. Soc. 1996, 118, 3580.
4. (b) Olah, G. A.; Rasul, G.; Heiliger, L.; Prakash, G. K. S. J. Am. Chem. Soc. 1989, 111, 8020.
5. Krossing, I.; Bihlmeier, A.; Raabe, I.; Trapp, N. Angew. Chem. 2003, 115, 1569.
6. Marcier, H. P. A.; Moran, M. D.; Schrobilgen, G. J.; Steinberg, C.; Suontamo, R. J. J. Am. Chem. Soc. 2004, 126, 5533-5548.
7. Frenking, G.; Fau, S.; Marchand, C. M.; Grützmacher, H. J. Am. Chem. Soc. 1997, 119, 6648.
8. Kaupp, M.; Malkina, O. L.; Malkin, V. G. Chem. Phys. Lett. 1997, 265, 55.
9. (a) Brown, H. C.; Holmes, R. R. J. Am. Chem. Soc. 1956, 78, 2173.
10. (b) Holmes, R. R. J. Inorg. Nucl. Chem. 1960, 12, 266.
11. Klapötke, T. M.; Tornieporth-Oetting, I. C. Non Metal Chemistry; VCH: Weinheim, 1994.
12. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
13. (a) Slater, J. C. Phys. Rev. 1951, 81, 385.
14. (b) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
15. (c) Becke, A. D. Phys. Rev. A: At., Mol. Opt. Phys. 1988, 38, 3098.
16. (d) Perdew, J. P. Phys. Rev. B: Condens. Mater. Phys. 1986, 33, 8822.
17. (a) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Mater. Phys. 1988, 37, 785.
18. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
19. (a) Weigend, F.; Häser, M. Theor. Chim. Acta 1997, 97, 331.
20. (b) Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143.
21. Eichkorn, K.; Treutler, O.; Oehm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 242, 652.
22. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 346.
23. (a) Dolg, M. Ph.D. Thesis, Stuttgart, Germany, 1989.
24. (b) Schwerdtfeger, P.; Dolg, M.; Schwarz, W. H. E.; Bowmaker, G. A.; Boyd, P. D. W. J. Chem. Phys. 1989, 91, 1762.
25. Population analyses on the amount of the partial charges residing on B, C, and X are inconsistent and vary for the same particle already in the sign of the assigned charges and also change drastically with the basis sets used (NBO natural charges, AIM-, PABOON-, and Mulliken-charges at the BP86, B3-LYP, B3-PW91, and MP2 levels with increasing basis set sizes from DZ to QZ) Also, other properties such as bond orders, π-populations, etc. disagreed between the different methods. Therefore, we resisted using population analyses arguments for this report and restricted ourselves to physical observables such as bond lengths. Raabe, I.; Krossing, I. To be published.
26. (a) Robinson, E. A.; Johnson, S. A.; Tang, T.-H.; Gillespie, R. J. Inorg. Chem. 1997, 36, 3022.
27. (b) Yamamoto, S.; Kuwabara, R.; Takami, N.; Kuchitsu, K. J. Mol. Spectrosc. 1986, 115, 333.
28. Filipponi, A.; D'Angelo, P. J. Chem. Phys. 1998, 109, 5356.
29. For completeness, a structure type 5 was also defined (cf. figure in Supporting Information), in which one O-H bond and one of the E-X bonds are in the same plane. However, this structure does not represent the global minimum on the PES for any of the water adducts.
30. -.
31. Some key references: (a) Armstrong, D. R.; Perkins, P. G. J. Chem. Soc. (A) 1967, 1218.
32. (b) Lappert, M. F.; Litzow, M. R.; Pedley, J. B.; Riley, P. N. K.; Tweedale, A. J. Chem. Soc. (A) 1968, 3105.
33. (c) Buslaev, Y. A.; Kravchenko, E. A.; Koldiz, L. Coord. Chem. Rev. 1987, 82, 9.
34. (d) Branchadell, V.; Olivia, A. J. Am. Chem. Soc. 1991, 113, 4132.
35. (e) Branchadell, V.; Olivia, A. THEOCHEM 1991, 236, 75.
36. Holleman, A. F. Textbook of Inorganic Chemistry, 101st ed.; Holleman-Wiberg, de Gruyter: Berlin/New York, 1995.
37. (a) Chyall, L. J.; Squires, R. R. J. Phys. Chem. 1996, 100, 16435.
38. (b) Szulejko, J. E.; McMahon, T. B. J. Am. Chem. Soc. 1993, 115, 7839.
39. ZPE and thermal contributions to the enthalpy were included on the basis of the MP2/TZVPP frequency calculation by using the module FreeH included with TURBOMOLE.
40. Lide, D. R., Frederikse, H. P. R., Eds. Handbook of Chemistry and Physics, 76th ed.; CRC Press: Boca Raton, FL, 1995.
41. Müller, U. Acta Crystallogr. 1971, B27, 1997.
42. Minkwitz, R.; Meckstroth, W.; Preut, H. Z. Naturforsch., B: Chem. Sci. 1993, 48, 19.
43. Devillanova, F. A.; Deplano, P.; Isaia, F.; Lippolis, V.; Mercuri, M. L.; Piludu, S.; Verani, G.; Demartin, F. Polyhedron 1998, 17, 305.
44. (a) Haaland, A. Angew. Chem. 1989, 101, 1017.
45. (b) Lappert, M. F.; Power, P. P.; Sanger, A. R.; Srivastava, R. C. Metal and Metalloid Amides, Synthesis, Structures, Physical and Chemical Properties; Ellis Horwood Publishers: New York, 1980; pp 99-114 and 191-200.
46. (a) Brownridge, S.; Krossing, I.; Passmore, J.; Jenkins, H. D. B.; Roobottom, H. K. Coord. Chem. Rev. 2000, 197, 397.
47. (b) Krossing, I.; Passmore, J. Inorg. Chem. 1999, 38, 5203.
48. (c) Cameron, T. S.; Deeth, R. J.; Dionne, I.; Du, H.; Jenkins, H. D. B.; Krossing, I.; Passmore, J.; Roobottom, H. K. Inorg. Chem. 2000, 39, 5614.
49. (d) Murchie, M. P.; Johnson, J. P.; Passmore, J.; Sutherland, G. W.; Tajik, M.; Whidden, T. K.; White, P. S.; Grein, F. Inorg. Chem. 1992, 31, 273.
50. Zak, Z.; Cernik, M. Acta Crystallogr., Sect. C 1996, 52, 290.