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Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation

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Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation. / Fryer-Kanssen, Izaak; Kerridge, Andrew.
In: Chemical Communications, Vol. 54, No. 70, 11.09.2018, p. 9761-9764.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Fryer-Kanssen, I & Kerridge, A 2018, 'Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation', Chemical Communications, vol. 54, no. 70, pp. 9761-9764. https://doi.org/10.1039/C8CC06088F

APA

Fryer-Kanssen, I., & Kerridge, A. (2018). Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation. Chemical Communications, 54(70), 9761-9764. https://doi.org/10.1039/C8CC06088F

Vancouver

Fryer-Kanssen I, Kerridge A. Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation. Chemical Communications. 2018 Sept 11;54(70):9761-9764. Epub 2018 Aug 7. doi: 10.1039/C8CC06088F

Author

Fryer-Kanssen, Izaak ; Kerridge, Andrew. / Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation. In: Chemical Communications. 2018 ; Vol. 54, No. 70. pp. 9761-9764.

Bibtex

@article{6d6712079fe940af970551bec34db8ef,
title = "Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation",
abstract = "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.",
author = "Izaak Fryer-Kanssen and Andrew Kerridge",
year = "2018",
month = sep,
day = "11",
doi = "10.1039/C8CC06088F",
language = "English",
volume = "54",
pages = "9761--9764",
journal = "Chemical Communications",
issn = "1359-7345",
publisher = "Royal Society of Chemistry",
number = "70",

}

RIS

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 -