Structure of triamidoaluminum complexes: A theoretical ab initio/IMOMM study

Inorganic Chemistry

Volumn 39, Issue 9, 2000, Pages 1849-1854

  Fleurat Lessard, Paul ^a   Volatron, François ^a  

^a UNIVERSITÉ PARIS SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM DERIVATIVE; AMIDE;

ANISOTROPY; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPLEX FORMATION; GEOMETRY; METHYLATION; QUANTUM MECHANICS; STEREOCHEMISTRY; STRUCTURE ANALYSIS; X RAY ANALYSIS;

EID: 0034189901     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic991386l     Document Type: Article

References (19)

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11. IMOMM: Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 9, 1170. This algorithm uses the two standard programs: Gaussian 92 and MM3 (92). Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin R. L.; Fox, D. J.; Defrees, D. J.; Baker J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92; Gaussian, Inc.: Pittsburgh, PA, 1993. Allinger, N. L. MM3 (92). Quantum Chemistry Program Exchange; Indiana University: Bloomington, IN, 1992.
12. IMOMM: Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 9, 1170. This algorithm uses the two standard programs: Gaussian 92 and MM3 (92). Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin R. L.; Fox, D. J.; Defrees, D. J.; Baker J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92; Gaussian, Inc.: Pittsburgh, PA, 1993. Allinger, N. L. MM3 (92). Quantum Chemistry Program Exchange; Indiana University: Bloomington, IN, 1992.
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16. We are aware that, in a more recent version of the Gaussian package, a new algorithm (ONIOM) is proposed which allows the calculation of the Hessian matrix. We did not use this version since the force fields used within this algorithm are less adapted to the molecules under study.
17. 3 case should be taken with some care because silicon electronic effects are expected to be rather different from the hydrogen ones due to its low electronegativity. However, the large value obtained should not be dramatically reduced by more accurate calculations.
18. 2 plane. In addition, a small rotation angle (5°) has been imposed on the amido groups from 1 in order to lower the overall symmetry.
19. Wehmschulte, R. J.; Power, P. P. Inorg. Chem. 1998, 37, 2106.