Evaluation of strain in heterosiliranes: Systematics, surprises, and problems

✍ Scribed by Joel F. Liebman; Per N. Skancke

• Book ID: 102653235
• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 625 KB
• Volume: 58
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)58:6<707::aid-qua13>3.0.co;2-u

✦ Synopsis

A series of different isodesmic and homodesmic reactions defining strain energies in 3-membered rings are described and discussed. One isodesmic and one homodesmic reaction are applied numerically with the purpose of estimating strain in heterosiliranes including second-row and third-row heteroatoms. All molecules involved are optimized using sc~/6-31~**, and energies are calculated using MP2/6-31G**//sCF/6-31G** calculations. The results are discussed with reference to limitations of the chosen models.