UV-PES, 13C NMR, and Theoretical Studies on the Alkyne-Cluster Interaction in Fe3(CO)9(μ3-η2-EtC2Et)

Gaetano Granozzi; Eugenio Tondello; Maurizio Casarin; Silvio Aime; Domenico Osella1c

doi:10.1021/om00075a014

UV-PES, ₁₃C NMR, and Theoretical Studies on the Alkyne-Cluster Interaction in Fe₃(CO)₉(μ₃-η²-EtC₂Et)

Gaetano Granozzi, Eugenio Tondello, Maurizio Casarin, Silvio Aime, Domenico Osella1c

Research output: Contribution to journal › Article › peer-review

Abstract

13C NMR, UV-PES, and CNDO theoretical results of Fe3(CO)9(μ3-η2-EtC2Et) are reported. 13C alkyne resonances have very different chemical shifts according to the different coordination environments of the two acetylenic carbon atoms. Variable-temperature NMR experiments indicate localized exchange processes of the carbonyls at each Fe(CO)3 unit. The gas-phase UV-PE spectrum is assigned by comparison arguments with data on simpler related systems. The CNDO results contribute to the discussion of the PE data and provide interesting insights into the alkyne-cluster bonding mechanism. The relevant role of the cluster-↠alkyne back-donation is stressed by both the experimental and theoretical data. The qualitative picture of the electronic structure proposed by Blount et al. receives strong support by the present theoretical data.

Original language	English
Pages (from-to)	430-434
Number of pages	5
Journal	Organometallics
Volume	2
Issue number	3
DOIs	https://doi.org/10.1021/om00075a014
Publication status	Published - Mar 1983
Externally published	Yes

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title = "UV-PES, 13C NMR, and Theoretical Studies on the Alkyne-Cluster Interaction in Fe3(CO)9(μ3-η2-EtC2Et)",

abstract = "13C NMR, UV-PES, and CNDO theoretical results of Fe3(CO)9(μ3-η2-EtC2Et) are reported. 13C alkyne resonances have very different chemical shifts according to the different coordination environments of the two acetylenic carbon atoms. Variable-temperature NMR experiments indicate localized exchange processes of the carbonyls at each Fe(CO)3 unit. The gas-phase UV-PE spectrum is assigned by comparison arguments with data on simpler related systems. The CNDO results contribute to the discussion of the PE data and provide interesting insights into the alkyne-cluster bonding mechanism. The relevant role of the cluster-↠alkyne back-donation is stressed by both the experimental and theoretical data. The qualitative picture of the electronic structure proposed by Blount et al. receives strong support by the present theoretical data.",

author = "Gaetano Granozzi and Eugenio Tondello and Maurizio Casarin and Silvio Aime and Domenico Osella1c",

year = "1983",

month = mar,

doi = "10.1021/om00075a014",

language = "English",

volume = "2",

pages = "430--434",

journal = "Organometallics",

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publisher = "American Chemical Society",

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T1 - UV-PES, 13C NMR, and Theoretical Studies on the Alkyne-Cluster Interaction in Fe3(CO)9(μ3-η2-EtC2Et)

AU - Granozzi, Gaetano

AU - Tondello, Eugenio

AU - Casarin, Maurizio

AU - Aime, Silvio

AU - Osella1c, Domenico

PY - 1983/3

Y1 - 1983/3

N2 - 13C NMR, UV-PES, and CNDO theoretical results of Fe3(CO)9(μ3-η2-EtC2Et) are reported. 13C alkyne resonances have very different chemical shifts according to the different coordination environments of the two acetylenic carbon atoms. Variable-temperature NMR experiments indicate localized exchange processes of the carbonyls at each Fe(CO)3 unit. The gas-phase UV-PE spectrum is assigned by comparison arguments with data on simpler related systems. The CNDO results contribute to the discussion of the PE data and provide interesting insights into the alkyne-cluster bonding mechanism. The relevant role of the cluster-↠alkyne back-donation is stressed by both the experimental and theoretical data. The qualitative picture of the electronic structure proposed by Blount et al. receives strong support by the present theoretical data.

AB - 13C NMR, UV-PES, and CNDO theoretical results of Fe3(CO)9(μ3-η2-EtC2Et) are reported. 13C alkyne resonances have very different chemical shifts according to the different coordination environments of the two acetylenic carbon atoms. Variable-temperature NMR experiments indicate localized exchange processes of the carbonyls at each Fe(CO)3 unit. The gas-phase UV-PE spectrum is assigned by comparison arguments with data on simpler related systems. The CNDO results contribute to the discussion of the PE data and provide interesting insights into the alkyne-cluster bonding mechanism. The relevant role of the cluster-↠alkyne back-donation is stressed by both the experimental and theoretical data. The qualitative picture of the electronic structure proposed by Blount et al. receives strong support by the present theoretical data.

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U2 - 10.1021/om00075a014

DO - 10.1021/om00075a014

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JO - Organometallics

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IS - 3

ER -

UV-PES, ₁₃C NMR, and Theoretical Studies on the Alkyne-Cluster Interaction in Fe₃(CO)₉(μ₃-η²-EtC₂Et)

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