Structures and stabilities of group 13 adducts [(NHC)(EX3)] and [(NHC)2(E2Xn)] (E=B to In; X=H, Cl; N=4, 2, 0; NHC=N-heterocyclic carbene) and the search for hydrogen storage systems: A theoretical study

Chemistry - A European Journal

Volumn 17, Issue 48, 2011, Pages 13517-13525

  Holzmann, Nicole ^a   Stasch, Andreas ^b   Jones, Cameron ^b   Frenking, Gernot ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b MONASH UNIVERSITY   (Australia)

Author keywords

chemical bonding; density functional calculations; donor acceptor systems; group13 elements; hydrogen storage

Indexed keywords

ATOMS; CALCULATIONS; CESIUM; CHEMICAL BONDS; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; EXCITED STATES; HYDROGEN STORAGE; HYDROGENATION; LIGANDS; MAGNESIUM COMPOUNDS; ORGANIC COMPOUNDS; QUANTUM CHEMISTRY; QUANTUM THEORY;

CHEMICAL BONDINGS; DONOR-ACCEPTOR COMPLEX; DONOR-ACCEPTOR SYSTEM; EQUILIBRIUM STRUCTURES; HYDROGEN STORAGE SYSTEM; HYDROGENATION REACTIONS; N-HETEROCYCLIC CARBENES; QUANTUM CHEMICAL CALCULATIONS;

INDIUM COMPOUNDS;

EID: 81755163899     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201101915     Document Type: Article

References (45)

1. W. Grochala, P. P. Edwards, Chem. Rev. 2004, 104, 1283
2. F. Schüth, B. Bogdanović, M. Felderhoff, Chem. Commun. 2004, 2249
3. S. Aldridge, A. J. Downs, Chem. Rev. 2001, 101, 3305
4. J. Graetz, Chem. Soc. Rev. 2009, 38, 73.
5. B. Bogdanović, A. Ritter, B. Spliethoff, Angew. Chem. 1990, 102, 239
6. Angew. Chem. Int. Ed. 1990, 29, 223.
7. N. Hanada, T. Ichikawa, H. Fuji, J. Phys. Chem. B 2005, 109, 7188-7194
8. G. Liang, J. Huot, S. Boily, A. VanNeste, R. Schulz, J. Alloys Comp. 1999, 292, 247
9. A. Andreasen, Int. J. Hydrogen Energy 2008, 33, 7489
10. P. Larsson, C. M. AraÚjo, J. A. Larsson, P. Jena, R. Ahuja, Proc. Natl. Acad. Sci. USA 2008, 105, 8227.
11. S. J. Bonyhady, D. Collis, G. Frenking, N. Holzmann, C. Jones, A. Stasch, Nat. Chem. 2010, 2, 865.
12. Y. Wang, Y. Xie, P. Wei, R. B. King, H. F. Schaefer III, P. v. R. Schleyer, G. H. Robinson, Science 2008, 321, 1069.
13. A. Sidiropoulos, C. Jones, A. Stasch, S. Klein, G. Frenking, Angew. Chem. 2009, 121, 9881
14. Angew. Chem. Int. Ed. 2009, 48, 9701.
15. R. Ahlrichs, M. Baer, M Haeser, H. Horn, C. Koelmel, Chem. Phys. Lett. 1989, 162, 165.
16. A. D. Becke, Phys. Rev. A 1988, 38, 3098
17. J. P. Perdew, Phys. Rev. B 1986, 33, 8822.
18. F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
19. Chr. Møller, M. S. Plesset, Phys. Rev. 1934, 46, 618
20. J. S. Binkley, J. A. Pople, Intern. J. Quantum Chem. 1975, 9, 229.
21. S. J. Grimme, J. Chem. Phys. 2003, 118, 9095.
22. K. Eichkorn, O. Treutler, H. Ohm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 242, 652.
23. Compound 3a:, Y. Wang, B. Quillian, P. Wei, C. S. Wannere, Y. Xie, R. B. King, H. F. Schaefer III., P. v. R. Schleyer, G. H. Robinson, J. Am. Chem. Soc. 2007, 129, 12412
24. Compound 3b:, R. J. Baker, A. J. Davies, C. Jones, M. Kloth, J. Organomet. Chem. 2002, 656, 203
25. Compound 3c:, M. L. Cole, S. K. Fufari, M. Kloth, J. Organomet. Chem. 2009, 694, 2934
26. Compound 3d:, C. D. Abernethy, M. L. Cole, C. Jones, Organometallics 2000, 19, 4852
27. Compound 5a:, Y. Wang, B. Quillian, P. Wei, Y. Xie, C. S. Wannere, R. B. King, H. F. Schaefer III, P. v. R. Schleyer, G. H. Robinson, J. Am. Chem. Soc. 2008, 130, 3298.
28. L. C. Ducati, N. Takagi and G. Frenking, J. Phys. Chem. A 2009, 113, 11693.
29. K. P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules; Van Nostrand-Reinhold, New York, 1979.
30. C. Jones, Chem. Commun. 2001, 2293.
31. U. Pidun and G. Frenking, Organometallics 1995, 14, 5325
32. U. Pidun and G. Frenking, J. Organomet. Chem. 1996, 525, 269
33. R. A. Fischer, M. M. Schulte, J. Weiß, L. Zsolnai, A. Jacobi, G. Huttner, G. Frenking, C. Boehme, S. F. Vyboishchikov, J. Am. Chem. Soc. 1998, 120, 1237
34. G. Frenking, K. Wichmann, N. Fröhlich, J. Grobe, W. Golla, D. LeVan, B. Krebs, M. Läge, Organometallics 2002, 21, 2921.
35. Compound 3f:, B. Bantu, G. M. Pawar, K. Wurst, U. Decker, A. M. Schmidt, M. R. Buchmeiser, Eur. J. Inorg. Chem. 2009, 1970
36. Compound 3g:, N. Marion, E. C. Escudero-Adan, J. Benet-Buchholz, E. D. Stevens, L. Fensterbank, M. Malacria, S. P. Nolan, Organometallics 2007, 26, 3256
37. R. J. Baker, R. D. Farley, C. Jones, M. Kloth, D. M. Murphy, Chem. Commun. 2002, 1196.
38. Y.-R. Luo, Comprehensive Handbook of Chemical Bond Energies, CRC Press, Boca Raton, 2007.
39. H.-J. Himmel, L. Manceron, A. J. Downs, P. Pullumbi, J. Am. Chem. Soc. 2002, 124, 4448
40. Z. Palágyi, R. S. Grev, H. F. Schaefer III, J. Am. Chem. Soc. 1993, 115, 1936
41. Z. Palágyi, H. F. Schaefer III, E. Kapuy, Chem. Phys. Lett. 1993, 203, 195.
42. A. Haaland, Angew. Chem. 1989, 101, 1017; Angew. Chem. Int. Ed. Engl. 1989, 28, 992
43. Angew. Chem. Int. Ed. Engl. 1989, 28, 992.
44. C. Loschen, K. Voigt, J. Frunzke, A. Diefenbach, M. Diedenhofen, G. Frenking, Z. Allg. Anorg. Chem. 2002, 628, 1294
45. G. Frenking, K. Wichmann, N. Fröhlich, C. Loschen, M. Lein, J. Frunzke, V. M. Rayõn, Coord. Chem. Rev. 2003, 238-239, 55.