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See additional information and the literature on the ELF analysis at a legal part of the Internet website of the Max Planck Institute for the Chemical Physics of Solids (http://www.cpfs.mpg.de/ELF/).
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77955153996
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The selected optimized geometries for the most stable conformation of the open form a with tetrahedral configuration of bonds at Si are given in the Supporting Information
-
The selected optimized geometries for the most stable conformation of the open form a with tetrahedral configuration of bonds at Si are given in the Supporting Information.
-
-
-
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100
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77955154223
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-
Nonplanar five-membered heterocycle in forms b has the envelope conformation.
-
Nonplanar five-membered heterocycle in forms b has the envelope conformation.
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101
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0001275786
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It is noteworthy to note the still-continued discussion on the use of the AIM nethod for analysis of fine details of bonding in molecules. However, nobody doubts the background of the AIM theory, which is widely applied to investigate the electronic structure of various molecules
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It is noteworthy to note the still-continued discussion on the use of the AIM nethod for analysis of fine details of bonding in molecules. However, nobody doubts the background of the AIM theory, which is widely applied to investigate the electronic structure of various molecules. Cioslowski, J.; Mixon, S. T. J. Am. Chem. Soc. 1992, 114, 4382
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77955132914
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n with a weak O⋯ Si interaction can be less stable than the "open" forms a, which, according to the geometrical and AIM criteria, contain a weak (1-4 kcal/mol) H bond P=O⋯HC.
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121
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77955152308
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The use of the HF and B3LYP orbitals gives qualitatively similar results of the NBO analysis (see sequences 1-4 in the Supporting Information)
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The use of the HF and B3LYP orbitals gives qualitatively similar results of the NBO analysis (see sequences 1-4 in the Supporting Information).
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33747875682
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As was noted in the literature, intermolecular complexes of halogenosilanes with amides can be weak because of the geometrical rearrangement of the acceptor, but still contain a rather strong SiN dative bond
-
As was noted in the literature, intermolecular complexes of halogenosilanes with amides can be weak because of the geometrical rearrangement of the acceptor, but still contain a rather strong SiN dative bond. Davydova, E. I.; Timoshkin, A. Y.; Sevastianova, T. N.; Suvorov, A. V.; Frenking, G. J. Mol. Struct. (THEOCHEM) 2006, 767, 103
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77955141254
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For the calculation of ∑ i | (α b i -α e i) | of the chelate cycles OPZC Si all internal bond angles and main adjacent external angles were used
-
For the calculation of ∑ i | (α b i -α e i) | of the chelate cycles OPZC Si all internal bond angles and main adjacent external angles were used.
-
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143
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12444295482
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Trofimov, A. B.; Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J. V.; Sidorkin, V. F.; Belogolova, E. F.; Belogolov, M.; Pestunovich, V. A. J. Am. Chem. Soc. 2005, 127, 986
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77955137341
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n, does not exceed 3°
-
n, does not exceed 3°.
-
-
-
-
146
-
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3242688589
-
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3. Indeed, the closest to the bcp atoms are silicon and oxygen, so, without tracing the bond path, the bcp refers to SiO, but in tracing the bond path it refers to CO. Such a situation is possible for weak interactions. See, for example
-
3. Indeed, the closest to the bcp atoms are silicon and oxygen, so, without tracing the bond path, the bcp refers to SiO, but in tracing the bond path it refers to CO. Such a situation is possible for weak interactions. See, for example: Rozas, I.; Alcorta, I.; Elguero, J. J. Phys. Chem. A 1998, 102, 9925
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0035935055
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In this case technical problems arise connected with the assignment of the bond path (in particular, its appearance, disappearance, and bending depend on the level of theory used, e.g. ref 9e)
-
In this case technical problems arise connected with the assignment of the bond path (in particular, its appearance, disappearance, and bending depend on the level of theory used, e.g., Bader, R. F. W.; Matta, C. F. Inorg. Chem., 2001, 40, 5603; ref 9e).
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77955139754
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3
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77955131306
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Typical for bifurcate bonds is the antibate character of the mutual influence of their components (ref 32f)
-
Typical for bifurcate bonds is the antibate character of the mutual influence of their components (ref 32f).
-
-
-
|