Structure and Conjugation Study of Organometallic [4]Radialenes of Group 4 Metallocenes. Synthesis of Zirconium [4]Radialene

The first [4]­radialene complex of zirconocene 1Zr-Ph was obtained by the reaction of Negishi’s reagent with 1,4-diphenylbutadiyne. The structure of 1Zr-Ph has been determined by X-ray diffraction. In addition, organometallic [4]­radialenes of group 4 metallocenes were also studied with Raman spectr...

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Published inOrganometallics Vol. 40; no. 9; pp. 1344 - 1350
Main Authors Aysin, Rinat R, Andreev, Maxim V, Bogdanov, Vyacheslav S, Bukalov, Sergey S, Korlyukov, Alexander A, Dorovatovskii, Pavel V, Burlakov, Vladimir V
Format Journal Article
LanguageEnglish
Published WASHINGTON American Chemical Society 10.05.2021
Amer Chemical Soc
Subjects
Chemistry
Chemistry, Inorganic & Nuclear
Chemistry, Organic
Physical Sciences
Science & Technology
RADIALENES
DIMERIZATION
METALLACYCLOCUMULENES
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Summary:The first [4]­radialene complex of zirconocene 1Zr-Ph was obtained by the reaction of Negishi’s reagent with 1,4-diphenylbutadiyne. The structure of 1Zr-Ph has been determined by X-ray diffraction. In addition, organometallic [4]­radialenes of group 4 metallocenes were also studied with Raman spectroscopy and density functional theory calculations. The theoretical study illustrates the thermodynamic stability, electronic structure, and conjugation/aromaticity of organometallic radialenes with Ti, Zr, Hf, and various substituents.
ISSN:0276-7333
1520-6041
DOI:10.1021/acs.organomet.1c00129