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On the Electronic Origins of a Novel Transoid Structure of 1,3‐Diene‐zirconocene Complexes
Author(s) -
Tatsumi Kazuyuki,
Yasuda Hajime,
Nakamura Akira
Publication year - 1983
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198300021
Subject(s) - chemistry , diene , 1,3 butadiene , electronic structure , conjugated diene , transition metal , metal , computational chemistry , conjugated system , stereochemistry , crystallography , organic chemistry , polymer , catalysis , natural rubber , monomer
Coordinations of conjugated 1,3‐dienes to a transition metal had been considered to occur only in a s ‐cis geometry, until the recent discovery of Cp 2 Zr( s ‐trans‐diene), diene = butadiene and trans, trans‐1,4‐diphenylbutadiene. A molecular orbital analysis of metal‐butadiene interactions is carried out, for the specific cases of Fe(CO) 3 (butadiene) and Cp 2 Zr(butadiene), to discern the electronic origin of the novel transoid geometry. Stability of the s ‐cis and s ‐trans structures of Cp 2 Zr(butadiene) is found to be well balanced and we show how the geometrical choice is affected by substitution on butadiene.