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F.-Q. Liu, A. Künzel, A. Herzog, H. W. Roesky, M. Noltemeyer, R. Fleischer, D. Stalke, Polyhedron 1997, 16, 61-65. For the use of Al in analogous reactions see: F.-Q. Liu, H. Gornitzka, D. Stalke, H.W. Roesky, Angew. Chem. 1993, 105, 447-448; Angew. Chem. Int. Ed. Engl. 1993, 32, 442-443.
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F.-Q. Liu, A. Künzel, A. Herzog, H. W. Roesky, M. Noltemeyer, R. Fleischer, D. Stalke, Polyhedron 1997, 16, 61-65. For the use of Al in analogous reactions see: F.-Q. Liu, H. Gornitzka, D. Stalke, H.W. Roesky, Angew. Chem. 1993, 105, 447-448; Angew. Chem. Int. Ed. Engl. 1993, 32, 442-443.
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F.-Q. Liu, A. Künzel, A. Herzog, H. W. Roesky, M. Noltemeyer, R. Fleischer, D. Stalke, Polyhedron 1997, 16, 61-65. For the use of Al in analogous reactions see: F.-Q. Liu, H. Gornitzka, D. Stalke, H.W. Roesky, Angew. Chem. 1993, 105, 447-448; Angew. Chem. Int. Ed. Engl. 1993, 32, 442-443.
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11
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0242370466
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-
note
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2 = 0.1015. CCDC-203124-203126 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB21EZ, UK; fax: (+ 44) 1223-336-033; or deposit@ccdc.cam.ac.uk).
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-
-
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12
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0242307541
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-
note
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3 ligand in 3.
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-
-
-
13
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0242307545
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-
note
-
Compare with other Rh-Ga bond lenghts: in 4 d(Rh1-Ga2) = 2.442(1) Å; in 3 d(Rh1-Ga1) = 2.438(1) Å, d(Rh1-Ga2) = 2.442(1) Å.
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-
-
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14
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0242275740
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note
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a) The DFT calculations employed the B3LYP hybrid functional[10b] in the implementation within the Gaussian98 program.[10c] The calculations used quasi-relativistic small-core pseudopotentials (effective-core potentials, ECP) for Rh[10d] and Ga,[10e] together with a [8s7p6d]/(6s5p3d) valence basis set for Rh[10d] and a [12s12p9d]/(6s6p4d) basis for Ga.[10e] C, O, and Cl were treated by ECPs and DZP valence basis sets,[10f] and a DZ basis[10g] was used for hydrogen. The electronic structure of the complexes has been studied using the electron localization function (ELF[10h]) and natural population analyses (NPA[10i]; using the built-in NBO module of the Gaussian 98 program[10c]). The ELF data have been created using the TopMoD suite of programs[10j] and are graphically displayed using the MOLEKEL program.[10k]
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15
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0000189651
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b) A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652; C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789; B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 1989, 157, 200-206.
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b) A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652; C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789; B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 1989, 157, 200-206.
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more..
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f) A. Bergner, M. Dolg, W. Küchle, H. Stoll, H. Preuß, Mol. Phys. 1993, 80, 1431-1441;
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0003568276
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(Ed.: H. P. Schaefer III), Plenum, New York
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g) T. H. Dunning, P. J. Hay in Methods of Electronic Structure Theory, Modern Theoretical Chemistry, Vol. 3 (Ed.: H. P. Schaefer III), Plenum, New York, 1977
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Methods of Electronic Structure Theory, Modern Theoretical Chemistry
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Dunning, T.H.1
Hay, P.J.2
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23
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36549100412
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h) See, for examnple: A. D. Becke, K. E. Edgecombe, J. Chem. Phys. 1990, 92, 5397-5403; A. Savin, R. Nesper, S. Wengert, T. F. Fässler, Angew. Chem. 1997, 109, 1892-1918; Angew. Chem. Int. Ed. Engl. 1997, 36, 1809-1832;
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Becke, A.D.1
Edgecombe, K.E.2
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24
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0000599410
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h) See, for examnple: A. D. Becke, K. E. Edgecombe, J. Chem. Phys. 1990, 92, 5397-5403; A. Savin, R. Nesper, S. Wengert, T. F. Fässler, Angew. Chem. 1997, 109, 1892-1918; Angew. Chem. Int. Ed. Engl. 1997, 36, 1809-1832;
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Savin, A.1
Nesper, R.2
Wengert, S.3
Fässler, T.F.4
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25
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0000370497
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-
h) See, for examnple: A. D. Becke, K. E. Edgecombe, J. Chem. Phys. 1990, 92, 5397-5403; A. Savin, R. Nesper, S. Wengert, T. F. Fässler, Angew. Chem. 1997, 109, 1892-1918; Angew. Chem. Int. Ed. Engl. 1997, 36, 1809-1832;
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27
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0242307543
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TopMoD Programmpaket, Université Pierre et Marie Curie
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j) S. Noury, X. Krokidis, F. Fuster, B. Silvi, TopMoD Programmpaket, Université Pierre et Marie Curie, 1997.
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(1997)
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Noury, S.1
Krokidis, X.2
Fuster, F.3
Silvi, B.4
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28
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0034355284
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k) See, for example, S. Portmann, H. P. Lüthi, Chimia 2000, 54, 766-770.
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Chimia
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Portmann, S.1
Lüthi, H.P.2
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29
-
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0242307542
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-
note
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2h for 3′.
-
-
-
-
30
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-
0001220426
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-
M. Kaupp, Chem. Ber. 1996, 129, 527-533.
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Chem. Ber.
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Kaupp, M.1
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31
-
-
0242339144
-
-
note
-
There are two different lenghts of the Rh-Ga bonds within the antiprism: 2.426(1) and 2.458(1) Å.
-
-
-
-
32
-
-
0242307540
-
-
note
-
A comparison of structures included in Cambridge Crystallographic Database shows that lengths of Rh-Rh and Ga-Ga bonds (described as single ones) vary in quite broad ranges: 2.315-3.294 Å and 2.324-3.046 Å respectively. At that a maximum of distribution for Rh-Rh distances lies between 2.660 and 2.880 A. As to Ga-Ga bonds the distribution does not have an explicit maximum, and most of the values are represented almost evenly between 2.367 and 2.720 A.
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-
-
-
33
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0001051616
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-
Compare for example, with: A. Burkhardt, U. Wedig, H. G. von Schnering, A. Savin, Z. Anorg. Allg. Chem. 1993, 619, 437-441.
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Z. Anorg. Allg. Chem.
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Burkhardt, A.1
Wedig, U.2
Von Schnering, H.G.3
Savin, A.4
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34
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0004150157
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Universität Göttingen
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a) G. M. Sheldrick, SHELXS-97, Universität Göttingen, 1997;
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(1997)
SHELXS-97
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Sheldrick, G.M.1
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35
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0004150157
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Universität Göttingen
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b) G. M. Sheldrick, SHELXL-97, Universität Göttingen, 1997.
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(1997)
SHELXL-97
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Sheldrick, G.M.1
|