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Structural aspects of a possible transannular interaction in silatranes and azasilatranes: An ab initio study
Author(s) -
Dahl Tor,
Skancke Per N.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:1<567::aid-qua55>3.0.co;2-4
Subject(s) - ab initio , chemistry , computational chemistry , anomeric effect , series (stratigraphy) , anomer , stereochemistry , organic chemistry , paleontology , biology
Complete geometry optimizations using ab initio SCF/3‐21G* calculations were performed on silatrane and azasilatrane, on their fluoro derivatives, and on methylsilatrane. By comparison with optimized geometries obtained for a series of model systems, the predicted transannular internuclear distances were interpreted in terms of the combined effects of electronegative substituents on Si and the anomeric interaction in the silatranes. The predicted geometries indicate that there is a weak transannular interaction in silatrane and a more significant one in azasilatrane, the predicted equilibrium distances being 2.66 and 2.15 Å, respectively. © 1996 John Wiley & Sons, Inc.