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Molecular mechanics studies of enthalpies of formation and strain energies of azoxyalkanes
Author(s) -
Byström Katarina
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040305
Subject(s) - molecular mechanics , diatomic molecule , standard enthalpy of formation , chemistry , strain (injury) , force field (fiction) , strain energy , thermodynamics , computational chemistry , field (mathematics) , standard enthalpy change of formation , molecular dynamics , molecule , physics , quantum mechanics , organic chemistry , mathematics , finite element method , pure mathematics , medicine
A force field has been developed, on the basis of available experimental and partial retention of diatomic differential overlap (PRDDO) data, to permit molecular mechanics calculations on azoxyalkanes. The calculated structures and enthalpies of formation are in fair agreement with experimental results. The calculated enthalpies of formation and strain energies are compared with the corresponding quantities for analogous azoalkanes.