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Substituent effect on relative stabilities of the phosphorus and tin multiple bonds

✍ Scribed by Ya-Hui Hu; Ming-Der Su

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
235 KB
Volume
378
Category
Article
ISSN
0009-2614

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✦ Synopsis

The unimolecular rearrangement of XSnBP (X ΒΌ H, Li, BeH, BH 2 , CH 3 , NH 2 , OH, and F) to Sn@PX is considered using B3LYP and QCISD calculations. The theoretical findings suggest that the doubly bonded Sn@PX molecule is intrinsically more stable than the triply bonded XSnBP species, regardless of the electronegativity of the substituent X attached. On the other hand, the model calculations predict that only bulky aryl substituents can greatly stabilize XSnBP over Sn@PX due to the steric effect.

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