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Ligand field theory for planar complexes : first principles validation of the critical effects from coordination voids
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Deeth, Robert J. (2020) Ligand field theory for planar complexes : first principles validation of the critical effects from coordination voids. European Journal of Inorganic Chemistry, 2020 (20). pp. 1960-1963. doi:10.1002/ejic.202000143 ISSN 1434-1948.
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Official URL: http://dx.doi.org/10.1002/ejic.202000143
Abstract
Multi reference CASSCF/NEVPT2 wavefunction calculations on planar cis‐[MA2B2] complexes show that large dxz/dyz splittings are a feature of the symmetry of the ligand field and are not due to the Orgel effect or phase coupled ligation as previously proposed based on the MO version of the angular overlap model. Instead, the splitting can be attributed to the π components of the local ligand fields in the “void” regions above and below the molecular plane. The potential in these regions is lower than the d orbital barycentre leading to negative parameter values which is fully consistent with the cellular ligand field interpretation of ligand field theory. The wider implications of ligand field effects from coordination voids are considered.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QA Mathematics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||
Library of Congress Subject Headings (LCSH): | Ligand field theory, Computational complexity, Complex compounds | ||||||||
Journal or Publication Title: | European Journal of Inorganic Chemistry | ||||||||
Publisher: | Wiley-VCH Verlag GMBH | ||||||||
ISSN: | 1434-1948 | ||||||||
Official Date: | 29 May 2020 | ||||||||
Dates: |
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Volume: | 2020 | ||||||||
Number: | 20 | ||||||||
Page Range: | pp. 1960-1963 | ||||||||
DOI: | 10.1002/ejic.202000143 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Reuse Statement (publisher, data, author rights): | This is the peer reviewed version of the following article: Deeth, R.J. (2020), Ligand Field Theory for Planar Complexes: First Principles Validation of the Critical Effects of Coordination Voids. Eur. J. Inorg. Chem., which has been published in final form at http://dx.doi.org/10.1002/ejic.202000143. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Description: | Dedicated to Dr Michael A. Hitchman, 1941–2016. |
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Date of first compliant deposit: | 16 April 2020 | ||||||||
Date of first compliant Open Access: | 4 May 2021 | ||||||||
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