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A similar approach was used to synthesize cationic Al alkyl compounds. Korolev, A. V.; Ihara, E.; Guzei, I. A.; Young, V. G., Jr.; Jordan, R. F. J. Am. Chem. Soc. 2001, 123, 8291.
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2 compound.
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2 compound.
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+ also contain agostic interactions (see Supporting Information).
-
+ also contain agostic interactions (see Supporting Information).
-
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44
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0000503224
-
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The steric crowding in these structures was analyzed using natural steric analysis (NSA, The NSA-determined total steric exchange energy of 2d·CH2Cl2-endo is 2.4 kcal mol-1 lower than that of 2d·CH2Cl2-exo, and the sum of the pairwise steric exchange energies between the C(6)-H(6) bonding orbital and the Cp2Zr orbitais of 2d·CH2Cl 2-endo is 4 kcal mol-1 lower than that for 2d·CH2Cl2-exo. These estimates sugguest that 2d·CH2Cl2-endo is less crowded than 2d·CH2Cl2-exo. See the Supporting Information for details. For NSA see: (a) Badenhoop, J. K, Weinhold, F. J. Chem. Phys. 1997, 107, 5406
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2-exo. See the Supporting Information for details. For NSA see: (a) Badenhoop, J. K.; Weinhold, F. J. Chem. Phys. 1997, 107, 5406.
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34748851693
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HONLMO refers to the highest occupied natural localized molecular orbital. NLMOs are combinations of natural bonding orbitais (NBOs) obtained by analysis of the possible overlap of the NBOs in a molecule
-
HONLMO refers to the highest occupied natural localized molecular orbital. NLMOs are combinations of natural bonding orbitais (NBOs) obtained by analysis of the possible overlap of the NBOs in a molecule.
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