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 in | Organometallics Vol. 40; no. 9; pp. 1344 - 1350 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
Published |
WASHINGTON
American Chemical Society
10.05.2021
Amer Chemical Soc |
Subjects | |
Online Access | Get full text |
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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. |
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ISSN: | 0276-7333 1520-6041 |
DOI: | 10.1021/acs.organomet.1c00129 |