Premium
Evaluation of strain in heterosiliranes: Systematics, surprises, and problems
Author(s) -
Liebman Joel F.,
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)58:6<707::aid-qua13>3.0.co;2-u
Subject(s) - isodesmic reaction , computational chemistry , heteroatom , series (stratigraphy) , strain (injury) , chemistry , statistical physics , physics , density functional theory , ring (chemistry) , geology , biology , paleontology , organic chemistry , anatomy
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 SCF /6‐31 G **, and energies are calculated using MP 2/6‐31 G **// SCF /6‐31 G ** calculations. The results are discussed with reference to limitations of the chosen models. © 1996 John Wiley & Sons, Inc.