Chemistry Journal of Moldova

STRUCTURAL DISTORTIONS OF COORDINATED KETENE MOLECULE INDUCED BY THE PSEUDO JAHN-TELLER EFFECT

Author(s):

Natalia Gorinchoy


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.2
Pages: 99-104
Keywords:

Pseudo Jahn-Teller effect, orbital charge transfers, ketene excited states, metal ketene complex.


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Graphical Abstract: It is shown that the only reason of structural distortions of ketene molecule coordinated in the complexes VCp2-H2C2O (I) and Pt(PPh3)2-H2C2O (II) is the pseudo Jahn-Teller effect induced by the orbital charge transfers by coordination. The η2-(C-O) coordination and the in-plane distortion of ketene in the complex (I) is due to the PJTE induced by the back donation to its LUMO 3b2. The η2-(C-C) coordination mode, and the out-of-plane distortion of the molecule in the complex (II) is caused by two OSTs: from the HOMO 2b1 to the metal, and from the dxy-AO of Pt to the vacant 3b1 MO of ketene, thus being the result of the diorbital Pt-ketene interaction.


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