Rights statement: 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, 11, 2016 DOI: 10.1016/j.poly.2016.02.048
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Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Should environmental effects be included when performing QTAIM calculations on actinide systems?
T2 - a comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM
AU - Wellington, Joseph P. W.
AU - Kerridge, Andrew
AU - Kaltsoyannis, Nikolas
N1 - 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
PY - 2016/9/25
Y1 - 2016/9/25
N2 - 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.
AB - 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.
KW - QTAIM
KW - PEECM
KW - Actinide
KW - DFT
KW - COSMO
U2 - 10.1016/j.poly.2016.02.048
DO - 10.1016/j.poly.2016.02.048
M3 - Journal article
VL - 116
SP - 57
EP - 63
JO - Polyhedron
JF - Polyhedron
SN - 0277-5387
ER -