The alkyne-cluster interaction in a ruthenium "butterfly" acetylenic carbonyl complex. An UV-PES and theoretical study

Gaetano Granozzi; Renzo Bertoncello; Mario Acampora; David Ajò; Domenico Osella; Silvio Aime

doi:10.1016/0022-328X(83)80047-3

The alkyne-cluster interaction in a ruthenium "butterfly" acetylenic carbonyl complex. An UV-PES and theoretical study

Gaetano Granozzi, Renzo Bertoncello, Mario Acampora, David Ajò, Domenico Osella, Silvio Aime

Risultato della ricerca: Contributo su rivista › Articolo in rivista › peer review

Abstract

The electronic structure of "butterfly" Ru₄(CO)₁₂(RC₂R) cluster complexes is discussed on the basis of He(I) PE spectroscopy and CNDO quantum mechanical calculations. The theoretical results contribute to the discussion of the PE data and provide novel insights into the alkyne-cluster bonding scheme. The most interesting feature emerging from this study is the different roles of the "hinge" and "wing" ruthenium atoms: the former are involved in both donation and back-donation with the alkyne, whereas the latter are primarily involved in the donation only. This gives rise to a particularly stable arrangement, because the two highly polarizable Ru₃ triangles provide a mechanism for balancing the charges.

Lingua originale	Inglese
pagine (da-a)	383-391
Numero di pagine	9
Rivista	Journal of Organometallic Chemistry
Volume	244
Numero di pubblicazione	4
DOI	https://doi.org/10.1016/0022-328X(83)80047-3
Stato di pubblicazione	Pubblicato - 22 mar 1983
Pubblicato esternamente	Sì

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10.1016/0022-328X(83)80047-3

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title = "The alkyne-cluster interaction in a ruthenium {"}butterfly{"} acetylenic carbonyl complex. An UV-PES and theoretical study",

abstract = "The electronic structure of {"}butterfly{"} Ru4(CO)12(RC2R) cluster complexes is discussed on the basis of He(I) PE spectroscopy and CNDO quantum mechanical calculations. The theoretical results contribute to the discussion of the PE data and provide novel insights into the alkyne-cluster bonding scheme. The most interesting feature emerging from this study is the different roles of the {"}hinge{"} and {"}wing{"} ruthenium atoms: the former are involved in both donation and back-donation with the alkyne, whereas the latter are primarily involved in the donation only. This gives rise to a particularly stable arrangement, because the two highly polarizable Ru3 triangles provide a mechanism for balancing the charges.",

author = "Gaetano Granozzi and Renzo Bertoncello and Mario Acampora and David Aj{\`o} and Domenico Osella and Silvio Aime",

note = "Funding Information: We thank the Cons&ho Nazionale delle Ricerche (C.N.R., Rome) for generous financial support to this study and Prof. E. Tondello (University of Padova) and Prof. E. Rosenberg (California State University) for helpful suggestions.",

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doi = "10.1016/0022-328X(83)80047-3",

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T1 - The alkyne-cluster interaction in a ruthenium "butterfly" acetylenic carbonyl complex. An UV-PES and theoretical study

AU - Granozzi, Gaetano

AU - Bertoncello, Renzo

AU - Acampora, Mario

AU - Ajò, David

AU - Osella, Domenico

AU - Aime, Silvio

N1 - Funding Information: We thank the Cons&ho Nazionale delle Ricerche (C.N.R., Rome) for generous financial support to this study and Prof. E. Tondello (University of Padova) and Prof. E. Rosenberg (California State University) for helpful suggestions.

PY - 1983/3/22

Y1 - 1983/3/22

N2 - The electronic structure of "butterfly" Ru4(CO)12(RC2R) cluster complexes is discussed on the basis of He(I) PE spectroscopy and CNDO quantum mechanical calculations. The theoretical results contribute to the discussion of the PE data and provide novel insights into the alkyne-cluster bonding scheme. The most interesting feature emerging from this study is the different roles of the "hinge" and "wing" ruthenium atoms: the former are involved in both donation and back-donation with the alkyne, whereas the latter are primarily involved in the donation only. This gives rise to a particularly stable arrangement, because the two highly polarizable Ru3 triangles provide a mechanism for balancing the charges.

AB - The electronic structure of "butterfly" Ru4(CO)12(RC2R) cluster complexes is discussed on the basis of He(I) PE spectroscopy and CNDO quantum mechanical calculations. The theoretical results contribute to the discussion of the PE data and provide novel insights into the alkyne-cluster bonding scheme. The most interesting feature emerging from this study is the different roles of the "hinge" and "wing" ruthenium atoms: the former are involved in both donation and back-donation with the alkyne, whereas the latter are primarily involved in the donation only. This gives rise to a particularly stable arrangement, because the two highly polarizable Ru3 triangles provide a mechanism for balancing the charges.

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U2 - 10.1016/0022-328X(83)80047-3

DO - 10.1016/0022-328X(83)80047-3

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VL - 244

SP - 383

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JO - Journal of Organometallic Chemistry

JF - Journal of Organometallic Chemistry

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ER -

The alkyne-cluster interaction in a ruthenium "butterfly" acetylenic carbonyl complex. An UV-PES and theoretical study

Abstract

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