Combined UV-PES and Theoretical Study of Binuclear M2(CO)6(C4H4) Complexes (M = Fe, Ru, Os)

M. Casarin; D. Ajo; A. Vittadini; D. E. Ellis; G. Granozzi; R. Bertoncello; D. Osella

doi:10.1021/ic00260a007

Combined UV-PES and Theoretical Study of Binuclear M₂(CO)₆(C₄H₄) Complexes (M = Fe, Ru, Os)

M. Casarin, D. Ajo, A. Vittadini, D. E. Ellis, G. Granozzi, R. Bertoncello, D. Osella

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

Abstract

The gas-phase UV-photoelectron (PE) spectra of binuclear metallacyclopentadienyl derivatives of Fe, Ru, and Os are reported. The assignment of experimental data has been carried out by means of theoretical results with nonrelativistic first-principle DV-Xα calculations. Differences along the investigated series in the metal-metal and metal-ligand interactions allow us to obtain a theoretical explanation of the different structure of the osmium derivative with respect to those of the iron and ruthenium complexes. Moreover, theoretical results point out that the metal-metal bond plays a leading role, influencing not only the strength but also the nature of the metal-ligand interactions. Plots of some molecular orbitals are reported and discussed.

Lingua originale	Inglese
pagine (da-a)	2041-2046
Numero di pagine	6
Rivista	Inorganic Chemistry
Volume	26
Numero di pubblicazione	13
DOI	https://doi.org/10.1021/ic00260a007
Stato di pubblicazione	Pubblicato - 1987
Pubblicato esternamente	Sì

Accesso al documento

10.1021/ic00260a007

Altri file e collegamenti

Link to publication in Scopus

Cita questo

@article{228e13d17ee54b86925e930f7c650486,

title = "Combined UV-PES and Theoretical Study of Binuclear M2(CO)6(C4H4) Complexes (M = Fe, Ru, Os)",

abstract = "The gas-phase UV-photoelectron (PE) spectra of binuclear metallacyclopentadienyl derivatives of Fe, Ru, and Os are reported. The assignment of experimental data has been carried out by means of theoretical results with nonrelativistic first-principle DV-Xα calculations. Differences along the investigated series in the metal-metal and metal-ligand interactions allow us to obtain a theoretical explanation of the different structure of the osmium derivative with respect to those of the iron and ruthenium complexes. Moreover, theoretical results point out that the metal-metal bond plays a leading role, influencing not only the strength but also the nature of the metal-ligand interactions. Plots of some molecular orbitals are reported and discussed.",

author = "M. Casarin and D. Ajo and A. Vittadini and Ellis, {D. E.} and G. Granozzi and R. Bertoncello and D. Osella",

year = "1987",

doi = "10.1021/ic00260a007",

language = "English",

volume = "26",

pages = "2041--2046",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

number = "13",

}

TY - JOUR

T1 - Combined UV-PES and Theoretical Study of Binuclear M2(CO)6(C4H4) Complexes (M = Fe, Ru, Os)

AU - Casarin, M.

AU - Ajo, D.

AU - Vittadini, A.

AU - Ellis, D. E.

AU - Granozzi, G.

AU - Bertoncello, R.

AU - Osella, D.

PY - 1987

Y1 - 1987

N2 - The gas-phase UV-photoelectron (PE) spectra of binuclear metallacyclopentadienyl derivatives of Fe, Ru, and Os are reported. The assignment of experimental data has been carried out by means of theoretical results with nonrelativistic first-principle DV-Xα calculations. Differences along the investigated series in the metal-metal and metal-ligand interactions allow us to obtain a theoretical explanation of the different structure of the osmium derivative with respect to those of the iron and ruthenium complexes. Moreover, theoretical results point out that the metal-metal bond plays a leading role, influencing not only the strength but also the nature of the metal-ligand interactions. Plots of some molecular orbitals are reported and discussed.

AB - The gas-phase UV-photoelectron (PE) spectra of binuclear metallacyclopentadienyl derivatives of Fe, Ru, and Os are reported. The assignment of experimental data has been carried out by means of theoretical results with nonrelativistic first-principle DV-Xα calculations. Differences along the investigated series in the metal-metal and metal-ligand interactions allow us to obtain a theoretical explanation of the different structure of the osmium derivative with respect to those of the iron and ruthenium complexes. Moreover, theoretical results point out that the metal-metal bond plays a leading role, influencing not only the strength but also the nature of the metal-ligand interactions. Plots of some molecular orbitals are reported and discussed.

UR - http://www.scopus.com/inward/record.url?scp=0010092640&partnerID=8YFLogxK

U2 - 10.1021/ic00260a007

DO - 10.1021/ic00260a007

M3 - Article

SN - 0020-1669

VL - 26

SP - 2041

EP - 2046

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 13