Substituent effects in second row molecules : Silicon-containing compounds |
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Authors: | Eric Magnusson |
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Institution: | Contribution from the Research School of Chemistry, Australian National University, G.P.O. Box 4, Canberra, A.C.T.Australia 2601 |
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Abstract: | Substituent interaction energies are calculated by ab initio molecular orbital methods for the two series SiH2X- and SiH3X for the directly bound substituents X = BH2, CH3, NH2, OH, F and the results compared with those for the corresponding first row species. Interactions with the groups NH2, OH, F are as large in the neutral as in the anionic series and this is attributed to the presence of important π-bonding interactions, supplementing the effects of inductive withdrawal of σ-electrons. The restoration of charge neutrality by π-donation to silicon is more important in the neutral molecules, σ-electron transfer from silicon in the anions. π-Bonding with the π-acceptor substitutent BH2 is favourable, as it is in the CH3X and CH2X- systems, but with π-donor substituents the interactions are always destabilizing. |
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