ISSN:
1572-8854
Keywords:
Pyramidalized C(sp2) atoms
;
molecular mechanics
;
MOPAC
;
geometry optimization
;
molecular modeling
Source:
Springer Online Journal Archives 1860-2000
Topics:
Geosciences
,
Physics
Notes:
Abstract Syn- andanti-isomers of substituted tetracyclo[6.2.2.23.6.12.7]tetradeca-2(7)-ene have been synthesized. In thesyn-isomers steric interactions between cyclopropane hydrogen atoms lead to a pyramidalization of the C(sp2) atoms of the central double bond. The parameters from three crystal structures are compared with geometry optimized structures using PCWIN, MM3, and MOPAC. Plots of X-ray distances versus theoretically optimized distances give correlation coefficients between 0.91 and 0.97. Analysis of the discrepancies suggest modifications in some molecular mechanics parameters are needed to model the solid state structures.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01665985
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