Geometry, bonding, and optical and magnetic properties of Cu(CO)3. A theoretical study

Ramiro Arratia-Perez, Frank U. Axe, Dennis S. Marynick

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

A detailed analysis of the geometry, bonding, and optical and magnetic properties of copper tricarbonyl is presented. The molecule is shown to be planar, with D3h symmetry. The calculations show good agreement with optical spectral data and with the observed 63Cu and 13C hyperfine tensors. Spin-orbit and spin-polarization effects contribute to the axial departure of the 13C and 17O hyperfine tensors. Spin-orbit effects are modelled through a four-component relativistic molecular orbital formalism, and core spin-polarization effects are estimated from quasi-relativistic spin-unrestricted calculations. Spin-orbit effects introduce significant ligand orbital mixings, split the metal-based 3d orbitals by ∼0.15 eV, and introduce small but nonnegligible "orbital" contributions to the hyperfine tensors at the Cu, C, and O sites. The calculations predict that the unpaired electron spends most of its time on the CO ligand and has about 25% copper 4pz character.

Original languageEnglish
Pages (from-to)5177-5183
Number of pages7
JournalJournal of Physical Chemistry
Volume91
Issue number20
Publication statusPublished - 1987

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Engineering(all)

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