Final published version
Licence: CC BY-NC: Creative Commons Attribution-NonCommercial 4.0 International License
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation
AU - Fryer-Kanssen, Izaak
AU - Kerridge, Andrew
PY - 2018/9/11
Y1 - 2018/9/11
N2 - The inverse trans influence (ITI) is investigated in uranyl, UO22+, and its isoelectronic imido (U(NH)22+) and carbene (U(CH2)22+) analogues at the density functional and complete active space self consistent field levels of theory. The quantum theory of atoms in molecules is employed to quantify, for the first time, the effect of the ITI on covalent bond character and its is relationship to bond lengths and complex stability.
AB - The inverse trans influence (ITI) is investigated in uranyl, UO22+, and its isoelectronic imido (U(NH)22+) and carbene (U(CH2)22+) analogues at the density functional and complete active space self consistent field levels of theory. The quantum theory of atoms in molecules is employed to quantify, for the first time, the effect of the ITI on covalent bond character and its is relationship to bond lengths and complex stability.
U2 - 10.1039/C8CC06088F
DO - 10.1039/C8CC06088F
M3 - Journal article
VL - 54
SP - 9761
EP - 9764
JO - Chemical Communications
JF - Chemical Communications
SN - 1359-7345
IS - 70
ER -