Communication

A Theoretical Revisit to the Lowest Ionization Potentials in Metal–Metal Bonds

  1. Dr. I-Ya Chang1,
  2. Prof. Dr. Jen-Shiang K. Yu1,2,*

Article first published online: 20 JUN 2012

DOI: 10.1002/chem.201200731

Issue

Chemistry - A European Journal

Chemistry - A European Journal

Volume 18, Issue 30, pages 9189–9193, July 23, 2012

Additional Information

How to Cite

Chang, I.-Y. and Yu, J.-S. K. (2012), A Theoretical Revisit to the Lowest Ionization Potentials in Metal–Metal Bonds. Chem. Eur. J., 18: 9189–9193. doi: 10.1002/chem.201200731

Author Information

  1. 1

    Department of Biological Science and Technology, National Chiao Tung University, No. 75, Po-Ai Street, Hsinchu City 300 (Taiwan), Fax: (+886) 3-5729288

  2. 2

    Institute of Bioinformatics and Systems Biology, National Chiao Tung University, No. 75, Po-Ai Street, Hsinchu City 300 (Taiwan)

*Department of Biological Science and Technology, National Chiao Tung University, No. 75, Po-Ai Street, Hsinchu City 300 (Taiwan), Fax: (+886) 3-5729288

Publication History

  1. Issue published online: 16 JUL 2012
  2. Article first published online: 20 JUN 2012
  3. Manuscript Revised: 4 MAY 2012
  4. Manuscript Received: 5 MAR 2012

Funded by

  • National Science Council, Taiwan. Grant Numbers: NSC 98-2113-M-009-010-MY2, NSC 100-2627-B-009-001
  • Ministry of Education

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Keywords:

  • ionization potentials;
  • metal–metal bonds;
  • multi-reference configuration interactions;
  • quadruple bonds;
  • relativistic effects
Thumbnail image of graphical abstract

The ties that bind: The electrostatic potential of quadruply bonded W2(hpp)4 and its cation support the idea that the very low ionization energies are due to excitations from the metal–metal bonding core. Theoretical MRCI computations based on CASSCF orbitals show that the relativistic effect influences the lowest four ionization energies, leading to distinct IE sequences: IEδ < IEπ < IEσ in W2(hpp)4, and IEδ < IEσ < IEπ in Mo2(hpp)4.

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