ISSN:
0192-8651
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Biochemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
A model is proposed which assumes that the pseudorotational potential in five-membered rings is given by the combination of contributions from the unsubstituted ring, from the individual substituents and from interactions between pairs of substituents. The application of this model to the potentials calculated by the MM2 force field for the cis and trans-2,5-dimethoxytetrahydrofuran shows that the contributions from the individual substituents explain the main features of the potentials of these disubstituted rings. The pseudorotational analysis from vicinal proton spin-spin coupling constants 3JHH confirms the realibility of the MM2 potentials.
Zusätzliches Material:
4 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/jcc.540090302
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