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Energy‐minimum structure of the hydrocarbon portion of [4 5 ] (1,2,3,4,5)ferrocenophane
Author(s) -
Rudziński Jerzy M.,
Ōsawa Eiji,
Hisatome Masao,
Watanabe Jun,
Yamakawa Koji
Publication year - 1989
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610020803
Subject(s) - chemistry , hydrocarbon , ferrocene , ring (chemistry) , conformational isomerism , crystallography , energy minimization , atom (system on chip) , stereochemistry , computational chemistry , molecule , organic chemistry , electrode , computer science , electrochemistry , embedded system
In order to assist in the interpretation of the D 5 h molecular structure of [4 5 ] (1,2,3,4,5)ferrocenophane ( 1 ) obtained from x‐ray crystallographic analysis, a hypothetical hydrocarbon C 30 H 40 ( 2 ) was derived from 1 by removing the iron atom and subjected to geometry optimization by molecular mechanics. A stable D 5 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 C 1 structure.