Theoretical study of complexes of closo-borane, alane, and gallane anions with cations of light metals inside and outside of icosahedral clusters [A12H122-] (A = B, Al, and Ga)

Journal of Physical Chemistry A

Volumn 106, Issue 47, 2002, Pages 11594-11602

  Charkin, Oleg P ^a,b,c   Klimenko, Nina M ^a,c,d   Moran, Damian ^c   Mebel, Alexander M ^a   Charkin, Dmitry O ^e   Schleyer, Paul V R ^c  

^a INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^b INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

^c UNIVERSITY OF GEORGIA   (United States)

^d MIREA RUSSIAN TECHNOLOGICAL UNIVERSITY   (Russian Federation)

^e MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPLEXATION; ISOMERS; LIGHT METALS; NEGATIVE IONS; POSITIVE IONS;

ENDOHEDRAL CLUSTERS;

METALLIC COMPOUNDS;

EID: 0037191765     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021407o     Document Type: Article

References (57)

1. (a) Shabtai, E.; Weitz, A.; Haddon, R.C.; Hoffman, R.E.; Rabinovitz, M.; Khong, A.; Cross, R.J.; Saunders, M.; Cheng, P.-C.; Scott, L.T. J. Am. Chem. Soc. 1998, 120, 6389.
2. (b) Shimshi, R.; Cross, R.J.; Saunders, M.J. J. Am. Chem. Soc. 1997, 119, 1163.
3. (c) Cross, R.J.; Saunders, M.; Prinzbach, H. Org. Lett. 1999, 1, 1479.
4. (d) Bühl, M.; Thiel, W.; Jiao, H.; Schleyer, P.V.R.; Saunders, M.; Anet, F.A.L. J. Am. Chem. Soc. 1994, 116, 6005.
5. (e) Cioslowski, J. Chem. Phys. Lett. 1994, 227, 361.
6. (f) Bühl, M.; Thiel, W. Chem. Phys. Lett. 1995, 233, 585.
7. (g) Hirsch, A.; Chen, Z.; Jiao, H. Angew. Chem., Int. Ed. 2000, 39, 3915.
8. (h) Iezzi, E.B.; Duchamp, J.C.; Harish, K.; Glass, T.E.; Lee, H.M.; Olmstead, M.M.; Balch, A.L.; Dom, H.C. J. Am. Chem. Soc. 2002, 124, 524.
9. (i) Olmstead, M.M.; de Bettencourt-Dias, A.; Duchamp, J.C.; Stevenson, S.; Marcia, D.; Dom, H.C.; Balch, A.L. J. Am. Chem. Soc. 2000, 122, 12220.
10. (j) Olmstead, M.M.; de Bettencourt-Dias, A.; Duchamp, J.C.; Stevenson, S.; Marcia, D.; Dom, H.C.; Balch, A.L. Angew. Chem., Int. Ed. 2001, 40, 1223.
11. (k) Wang, C.R.; Kai, T.; Tomiyama, T.; Yoshida, Y.; Kobayashi, Y.; Nishibori, E.; Takata, M.; Sakata, M.; Shinohara, H. Angew. Chem., Int. Ed. 2001, 40, 397.
12. (a) Akola, J.; Manninen, M.; Hakkinen, H.; Landman, U.; Li, X.; Wang, L.S. Phys. Rev. B 1999, 60, R11297.
13. (b) Corbett, J.D. Inorg. Chem. 2000, 39, 5178.
14. (c) Ciani, G.; Sironi, A.; Martingendo, S.; Garlaschelli, L.; Della Pergola, R.; Zanello, P.; Laschi, F.; Masciocchi, N. Inorg. Chem. 2001, 40, 3905.
15. (d) Wright, C.A.; Shapley, J.R. Inorg. Chem. 2001, 40, 6338.
16. (e) Wright, C.A.; Brand, U.; Shapley, J.R. Inorg. Chem. 2001, 40, 4896.
17. (f) Sun, D.; Hughbanks, T. Inorg. Chem. 2000, 39, 1964.
18. (g) Nordell, K.J.; Miller, G.J. Inorg. Chem. 1999, 38, 579.
19. (h) Rao, B.K.; Jena, P.J. Chem. Phys. 1999, 111, 1890.
20. (i) Rao, B.K.; Jena, P. J. Chem. Phys. 2001, 115, 778.
21. (j) Seitsonen, A.P.; Puska, M.J.; Alatalo, M.; Nieminen, R.M.; Milman, V.; Payne, M.C. Phys. Rev. B 1993, 48, 1981.
22. (k) Kumar, V.; Bhattacharjee, S.; Kawazoe, Y. Phys. Rev. B 2000, 61, 8541.
23. (I) Schnepf, A.; Stösser, G.; Schnöckel, H. J. Am. Chem. Soc. 2000, 122, 9178.
24. (m) Purath, A.; Dohmeier, A.; Ecker, A.; Schnöckel, H.; Ahlrichs, R.; Stoermer, C.; Friedrich, J.; Jutzi, P. J. Am. Chem. Soc. 2000, 122, 6955.
25. (n) Bobev, S.; Sevov, S.C. Inorg. Chem. 2001, 40, 5361.
26. Cotton, F.A.; Wilkinson, G.; Murillo, C.A.; Bochman, M. Advanced Inorganic Chemistry, 6th ed.; Wiley & Sons: New York, 1999.
27. (a) Corbett, J.D. Struct. Bonding (Berlin) 1997, 87, 157.
28. (b) Seo, D.K.; Corbett, J.D. Science (Washington, D.C.) 2001, 291, 841.
29. Braunstein, P.; Oro, L.; Raithby, P.R. Metal Clusters in Chemistry, Wiley-VCH: Berlin, 1999.
30. (a) Schnepf, A.; Weckert, E.; Linti, G.; Schnöckel, H. Angew. Chem., Int. Ed. 1999, 38, 3381.
31. (b) Linti, G.; Rodig, A. Chem. Commun. 2000, 127.
32. (c) Schnepf, A.; Schnöckel, H. Angew. Chem., Int. Ed. 2001, 40, 712.
33. (d) Dohmeier, C.; Loos, D.; Schnöckel, H. Angew. Chem., Int. Ed. Engl. 1996, 35, 129.
34. (a) Mebel, A.M.; Klimenko, N.M.; Moran, D.; Charkin, D.O.; Schleyer, P.V.R. Russ. J. Inorg. Chem. (Engl. Transl.) 2001, 46, 110.
35. (b) Charkin, O.P.; Klimenko, N.M.; Moran, D.; Mebel, A.M.; Charkin, D.O.; Schleyer, P.V.R. Inorg. Chem. 2001, 40, 6913.
36. Hiller, W.; Klinkhammer, K.-W.; Uhl, W.; Wagner, J. Angew. Chem., Ausg. B 1991, 103, 182.
37. Schnepf, A.; Stösser, G.; Köppe, R.; Schnöckel, H. Angew. Chem., Int. Ed. 2000, 39, 1637.
38. (a) Jemmis, E.D.; Balakrishnarajan, M.M. J. Am. Chem. Soc. 2000, 122, 7392.
39. (b) Mebel, A.M.; Najafian, K.; Charkin, O.P.; Schleyer, P.V.R. J. Mol. Strucr.: THEOCHEM 1999, 461-462, 187.
40. (c) Charkin, O.P.; Mebel, A.M. Russ. J. Struct. Chem. (Engl. Transl.), 1989, 30, 6.
41. (d) Mebel, A.M.; Charkin, O.P.; Kuznetsov, I.Yu.; Solntsev, K.A.; Kuznetsov, N.T. Russ. J. Struct. Chem. (Engl. Transl.) 1988, 33, 958.
42. (a) Charkin, O.P.; Klimenko, N.M.; Schleyer, P.V.R. Russ. J. Inorg. Chem. (Engl. Transl.), 2000, 45, 1539.
43. (b) Moran, D.; Stahl, F.; Jemmis, E.D.; Schaefer, H.F., III; Schleyer, P.V.R. J. Phys. Chem. A 2002, 106, 5144-5154.
44. (a) Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
45. (b) Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785.
46. (c) Hehre, W.J.; Radom, L.; Pople, J.A.; Schleyer, P.V.R. Ab Initio Molecular Orbital Theory; Wiley & Sons: New York, 1986.
47. (d) Schleyer, P.v.R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F., III; Schreiner, P.R. The Encyclopedia of Computational Chemistry; Wiley & Sons.: Chichester, U.K., 1998.
48. (a) Ditchfield, R. Mol. Phys. 1974, 27, 789.
49. (b) Wolinski, K.; Hilton, J.F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
50. (a) Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866.
51. (b) Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1989, 90, 1730.
52. (c) Kaupp, M.; Schleyer, P.V.R.; Stoll, H.; Preuss, H. J. Chem. Phys. 1991, 94, 1360.
53. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
54. (a) Charkin, O.P.; McKee, M.L.; Klimenko, N.M.; Schleyer, P.V.R. Russ. J. Inorg. Chem. (Engl. Transl.) 1998, 43, 1184.
55. (b) Charkin, O.P.; McKee, M.L.; Klimenko, N.M.; Schleyer, P.V.R. Russ. J. Inorg. Chem. (Engl. Transl.) 1998, 43, 1520.
56. Nucleus-independent chemical shifts (NICS) are based on computed absolute shieldings (σ). The signs are reversed to conform to the chemist's "chemical shift" (δ) sign convention, where the minus denotes upfield. See: (a) Schleyer, P.V.R.; Maerker, C.; Dransfeld, A.; Jiao, H.; van Eikema Hommes, N.J.R. J. Am. Chem. Soc. 1996, 118, 6317.
57. (b) Schleyer, P.V.R.; Manoharan, M.; Wang, Z.-X.; Kiran, B.; Jiao, H.; Puchta, R.; Hommes, N.J.R.V.E. Org. Lett. 2001, 3, 2465.