A quantum chemical study of the effect of phosphine ligand on the structure of the Mn and Fe vinylidene binuclear complex

Тип публикации: статья из журнала

Год издания: 2016

Идентификатор DOI: 10.1134/S0022476616020049

Ключевые слова: density functional method, binuclear manganese and iron complexes, vinylidene complexes, triphenylphosphine, carbonyl

Аннотация: Structures and relative energies of binuclear iron-manganese complexes with the phosphine ligand L, which exist in vinylidene Cp(CO)(L)MnFe(mu-C=CHPh)(CO)(4) (2) and benzylidene ketene eta(4)-{C[Mn(CO)(L)Cp]a (TM) a (TM)(CO)CHPh}Fe(CO)(3) (3) forms are calculated by the B3LYP density functional method. Four isomers with different positions of ligand L relative to the phenyl ring (conformers a and b) and the substituent Ph relative to the D=D bond (conformers E and Z) are considered for each form and their relative stability is determined. It is shown that all isomers of 2 have approximately the same energy (within 4 kcal/mol) whereas the energies of isomers of 3 differ within 21 kcal/mol. Isomer 3Ea in which the PPh3 ligand contacts with the phenyl substituent of the vinylidene group is most energetically favorable. It is found that with an increase in the L ligand size in the order PH3

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Издание

Журнал: JOURNAL OF STRUCTURAL CHEMISTRY

Выпуск журнала: Vol. 57, Is. 2

Номера страниц: 267-274

ISSN журнала: 00224766

Место издания: NEW YORK

Издатель: MAIK NAUKA/INTERPERIODICA/SPRINGER

Авторы

  • Ivanova-Shor E.A. (Institute of Chemistry and Chemical Technology,Siberian Branch,Russian Academy of Sciences)
  • Shor A.M. (Institute of Chemistry and Chemical Technology,Siberian Branch,Russian Academy of Sciences)
  • Nasluzov V.A. (Institute of Chemistry and Chemical Technology,Siberian Branch,Russian Academy of Sciences)
  • Rubailo A.I. (Siberian Federal University)

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