Coordination Chemistry and QTAIM Analysis of Homoleptic Dithiocarbamate Complexes, M(S2CNiPr2)4 (M = Ti, Zr, Hf, Th, U, Np)

Andrew C Behrle; Alexander J Myers; Andrew Kerridge; Justin R Walensky

doi:10.1021/acs.inorgchem.8b00077

Coordination Chemistry and QTAIM Analysis of Homoleptic Dithiocarbamate Complexes, M(S₂CNⁱPr₂)₄ (M = Ti, Zr, Hf, Th, U, Np)

Inorg Chem. 2018 Sep 4;57(17):10518-10524. doi: 10.1021/acs.inorgchem.8b00077. Epub 2018 Aug 16.

Authors

Andrew C Behrle¹, Alexander J Myers¹, Andrew Kerridge², Justin R Walensky¹

Affiliations

¹ Department of Chemistry , University of Missouri , Columbia , Missouri 65211-7600 , United States.
² Department of Chemistry , Lancaster University , Lancaster LA1 4YB , U.K.

PMID: 30113163
DOI: 10.1021/acs.inorgchem.8b00077

Abstract

In a systematic approach to comparing the molecular structure and bonding in homoleptic transition-metal and actinide complexes, a series of dithiocarbamates, M(S₂CNⁱPr₂)₄ (M = Ti, Zr, Hf, Th, U, Np), have been synthesized. These complexes have been characterized through spectroscopic and X-ray crystallographic analysis, and their bonding has been examined using density functional theory calculations. Computational results indicate that the covalent character associated with the M-S bonds shows the trend of Hf < Zr < Th < Ti < U ≈ Np.