ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The geometry and energy of some bornanylidene, fenchylidene, and bifluorenylidene derivatives have been determined by the molecular mechanics method. Low twisting of the double bond was found for the compounds of the first two series. The difficulties found in the synthesis of 2-di-tert-butylmethylenefenchane can be related to a remarkable strain energy which is only slightly lower than that of tetra-tert-butylethylene. A twisted conformation is the preferred one in bifluorenylidene and its 1,1′-dimethyl derivative (E isomer) in agreement with experimental data. Conformational inversion and E-Z interconversion paths are discussed for the latter compound and theoretical results are compared with dynamic NMR data.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540030208
Permalink
