ISSN:
0894-3230
Keywords:
Organic Chemistry
;
Physical Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
In order to assist in the interpretation of the D5h molecular structure of [45] (1,2,3,4,5)ferrocenophane (1) obtained from x-ray crystallographic analysis, a hypothetical hydrocarbon C30H40 (2) was derived from 1 by removing the iron atom and subjected to geometry optimization by molecular mechanics. A stable D5 conformer was found for 2, which has a g+ g- g+ helical bridge conformation and a ring-ring distance almost identical with that in 1 and ferrocene itself. Optimization of a perhydrogenated hydrocarbon model gave a highly strained C1 structure.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/poc.610020803
