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    Rights statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright ©2015 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b01219

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U−Oyl stretching vibrations as a quantitative measure of the equatorial bond covalency in uranyl complexes: a quantum-chemical investigation

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U−Oyl stretching vibrations as a quantitative measure of the equatorial bond covalency in uranyl complexes : a quantum-chemical investigation. / Di Pietro, Poppy; Kerridge, Andrew.

In: Inorganic Chemistry, Vol. 55, No. 2, 19.01.2016, p. 573-583.

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@article{281dd4f3bcb04f88a1bb7531f6888d03,
title = "U−Oyl stretching vibrations as a quantitative measure of the equatorial bond covalency in uranyl complexes: a quantum-chemical investigation",
abstract = "The molecular structures of a series of uranyl (UO22+) complexes in which the uranium center is equatorially coordinated by a first-row species are calculated at the density functional theory level and binding energies deduced. The resulting electronic structures are investigated using a variety of density-based analysis techniques in order to quantify the degree of covalency in the equatorial bonds. It is shown that a consideration of the properties of both the one-electron and electron-pair densities is required to understand and rationalize the variation in axial bonding effected by equatorial complexation. Strong correlations are found between density-based measures of the covalency and equatorial binding energies, implying a stabilizing effect due to covalent interaction, and it is proposed that uranyl U–Oyl stretching vibrational frequencies can serve as an experimental probe of equatorial covalency.",
author = "{Di Pietro}, Poppy and Andrew Kerridge",
note = "This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright {\textcopyright}2015 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b01219",
year = "2016",
month = jan
day = "19",
doi = "10.1021/acs.inorgchem.5b01219",
language = "English",
volume = "55",
pages = "573--583",
journal = "Inorganic Chemistry",
issn = "0020-1669",
publisher = "American Chemical Society",
number = "2",

}

RIS

TY - JOUR

T1 - U−Oyl stretching vibrations as a quantitative measure of the equatorial bond covalency in uranyl complexes

T2 - a quantum-chemical investigation

AU - Di Pietro, Poppy

AU - Kerridge, Andrew

N1 - This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright ©2015 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b01219

PY - 2016/1/19

Y1 - 2016/1/19

N2 - The molecular structures of a series of uranyl (UO22+) complexes in which the uranium center is equatorially coordinated by a first-row species are calculated at the density functional theory level and binding energies deduced. The resulting electronic structures are investigated using a variety of density-based analysis techniques in order to quantify the degree of covalency in the equatorial bonds. It is shown that a consideration of the properties of both the one-electron and electron-pair densities is required to understand and rationalize the variation in axial bonding effected by equatorial complexation. Strong correlations are found between density-based measures of the covalency and equatorial binding energies, implying a stabilizing effect due to covalent interaction, and it is proposed that uranyl U–Oyl stretching vibrational frequencies can serve as an experimental probe of equatorial covalency.

AB - The molecular structures of a series of uranyl (UO22+) complexes in which the uranium center is equatorially coordinated by a first-row species are calculated at the density functional theory level and binding energies deduced. The resulting electronic structures are investigated using a variety of density-based analysis techniques in order to quantify the degree of covalency in the equatorial bonds. It is shown that a consideration of the properties of both the one-electron and electron-pair densities is required to understand and rationalize the variation in axial bonding effected by equatorial complexation. Strong correlations are found between density-based measures of the covalency and equatorial binding energies, implying a stabilizing effect due to covalent interaction, and it is proposed that uranyl U–Oyl stretching vibrational frequencies can serve as an experimental probe of equatorial covalency.

U2 - 10.1021/acs.inorgchem.5b01219

DO - 10.1021/acs.inorgchem.5b01219

M3 - Journal article

VL - 55

SP - 573

EP - 583

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 2

ER -