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CBS-Q and G3 methods were used to generate a large number of reliable Si--H, P---H and S--H bond dissociation energies (BDEs) for the first time. It was found that the Si--H BDE displayed dramatically different substituent effects compared with the C--H BDE. On the other hand, the P---H and S--H BDE exhibited patterns of substituent effects similar to those of the N--H and O--H BDE. Further analysis indicated that increasing the positive charge on Si of XSiH3 would strengthen the Si--H bond whereas increasing the positive charge on P and S of XPH2 and XSH would weaken the P---H and S--H bonds. Meanwhile, increasing the positive charge on Si of XSiH2^+ stabilized the silyl radical whereas increasing the positive charge on P and S in XPH" and XS* destabilized P- and S-centered radicals. These behaviors could be reasonalized by the fact that Si is less electronegative than H while P and S are not. Finally, it was demonstrated that the spin-delocalization effect was valid for the Si-, P- and S-centered radicals. 相似文献
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Bernhard Rieger Ulf Dietrich 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》1996,108(15):1855-1855
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J. Arendes 《Nachrichten aus der Chemie》1983,31(10):828-831
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W. Huber 《Nachrichten aus der Chemie》1983,31(6):472-473
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Philip J. Cox Stephen M. MacManus 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(10):o603-o604
Molecules of the title compound, C13H9ClO2, contain an intramolecular O—H...O hydrogen bond, and the two aromatic rings are inclined at 57.02 (3)° with respect to one another. The crystal structure is supported by C—H...O, C—H...π and π–π interactions. 相似文献
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