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Ab Initio Investigations of Structure and Stability of [R3SiAl]4, R = H, Me, tBu

✍ Scribed by Dipl.-Chem. Uwe Schneider; Prof. Dr. Reinhart Ahlrichs; Dr. Hans Horn; Dipl.-Chem. Ansgar Schäfer

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
446 KB
Volume
31
Category
Article
ISSN
0044-8249

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✦ Synopsis

The second largest molecule so far dealt with by ab initio methods is the tetrameric Al^1^ compound [__t__Bu~3~SiAl]~4~. The calculations yielded structure parameters that are in agreement with those of related compounds, and showed that, above all, the lack of π backbonding in the monomer explains why the tetramer is so stable that it can be sublimed at 180°C without decomposition. In contrast to H~3~SiAl and Me~3~SiAl, for __t__Bu~3~SiAl the SiAl distance is only slightly shortened on tetramerization, which could indicate slight repulsion between the __t__Bu~3~Si groups in the tetramer. As a result of the nonpolar surface of the tetramer, a high degree of disorder in the crystal is to be expected—a possible explanation for the difficulties encountered in the structure determination.

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