Strong electronic influence of equatorial ligands on frontier orbitals in paddlewheel dichromium(ii,ii) complexes

Po Jung Huang, Yoshiki Natori, Yasutaka Kitagawa, Yoshihiro Sekine, Wataru Kosaka, Hitoshi Miyasaka

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

A series of substituted benzoate-bridged dichromium(ii,ii) complexes [Cr 2 (RCO 2 ) 4 (THF) 2 ] ([Cr 2 ]), where RCO 2 is substituted benzoate, was synthesized and its structural and magnetic properties were investigated. The orbital energies, as well as magnetic coupling energies, were also investigated using computational approaches. The HOMO/LUMO energy levels of the complexes are strongly dependent on the acidity, i.e., pK a , of the corresponding benzoic acids (RCO 2 H), revealing a linear trend in the respective groups of non-ortho, mono-ortho, and bi-ortho substituted groups. The CrCr magnetic coupling constant (E S-T ) is little affected by pK a ; instead, the E S-T is associated with the HOMO/LUMO gap and strongly correlated with the CrCr distance.

Original languageEnglish
Pages (from-to)908-914
Number of pages7
JournalDalton Transactions
Volume48
Issue number3
DOIs
Publication statusPublished - 2019

ASJC Scopus subject areas

  • Inorganic Chemistry

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