Should environmental effects be included when performing QTAIM calculations on actinide systems? : a comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM

Wellington, Joseph P. W. and Kerridge, Andrew and Kaltsoyannis, Nikolas (2016) Should environmental effects be included when performing QTAIM calculations on actinide systems? : a comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM. Polyhedron, 116. pp. 57-63. ISSN 0277-5387

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Abstract

Quantum Theory of Atoms–in–Molecules bond critical point and delocalisation index metrics are calculated for the actinide-element bonds in Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4, in gas-phase, continuum solvent (COSMO) and via the periodic electrostatic embedded cluster method. The effects of the environment are seen to be very minor, suggesting that they do not account for the differences previously observed between the experimental and theoretical QTAIM ρb and ∇2ρb for the U-O bonds in Cs2UO2Cl4. With the exception of the local density approximation, there is only a small dependence of the QTAIM metrics on the exchange–correlation functional employed.

Item Type:

Journal Article

Journal or Publication Title:

Polyhedron

Additional Information:

This is the author’s version of a work that was accepted for publication in Polyhedron. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Polyhedron, 116, 2016 DOI: 10.1016/j.poly.2016.02.048

Uncontrolled Keywords:

/dk/atira/pure/subjectarea/asjc/2500/2505

Subjects:

?? qtaimpeecmactinidedftcosmomaterials chemistryphysical and theoretical chemistryinorganic chemistry ??

ID Code:

78673

Deposited By:

ep_importer_pure

Deposited On:

14 Mar 2016 11:32

Refereed?:

Yes

Published?:

Published

Last Modified:

19 Sep 2024 01:55

URI:

https://eprints.lancs.ac.uk/id/eprint/78673