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Conformational Dynamics of 9,9‐Dimethyl‐1,5‐Dihetero‐Spiro [5.5] Undecanes by Molecular Mechanics Calculations: A Three‐Dimensional Topological Approach
Author(s) -
Iratçabal P.,
Liotard D.
Publication year - 1986
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.540070411
Subject(s) - molecular mechanics , molecular dynamics , representation (politics) , physics , statistical physics , computational chemistry , topology (electrical circuits) , chemistry , mathematics , combinatorics , politics , political science , law
The dynamic behavior of 9,9‐dimethyl‐1,5‐dihetero‐spiro [5.5] undecanes is investigated by molecular mechanics calculations. A topological approach is taken which leads to a model consistent with the available NMR data. A three‐dimensional representation of the conformational potential energy surface is given.