How Amidoximate Binds the Uranyl Cation
This study identifies how the amidoximate anion, AO, interacts with the uranyl cation, UO2 2+. Density functional theory calculations have been used to evaluate possible binding motifs in a series of [UO2(AO) x (OH2) y ]2–x (x = 1–3) complexes. These motifs include monodentate binding to either the...
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| Veröffentlicht in: | Inorganic chemistry 2012-03, Vol.51 (6), p.3855-3859 |
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| container_title | Inorganic chemistry |
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| creator | Vukovic, Sinisa Watson, Lori A Kang, Sung Ok Custelcean, Radu Hay, Benjamin P |
| description | This study identifies how the amidoximate anion, AO, interacts with the uranyl cation, UO2 2+. Density functional theory calculations have been used to evaluate possible binding motifs in a series of [UO2(AO) x (OH2) y ]2–x (x = 1–3) complexes. These motifs include monodentate binding to either the oxygen or the nitrogen atom of the oxime group, bidentate chelation involving the oxime oxygen atom and the amide nitrogen atom, and η2 binding with the N–O bond. The theoretical results establish the η2 motif to be the most stable form. This prediction is confirmed by single-crystal X-ray diffraction of UO2 2+ complexes with acetamidoxime and benzamidoxime anions. |
| doi_str_mv | 10.1021/ic300062s |
| format | Article |
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This prediction is confirmed by single-crystal X-ray diffraction of UO2 2+ complexes with acetamidoxime and benzamidoxime anions.</description><subject>AMIDES</subject><subject>ANIONS</subject><subject>ATOMS</subject><subject>CATIONS</subject><subject>FORECASTING</subject><subject>FUNCTIONALS</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>NITROGEN</subject><subject>OXIMES</subject><subject>OXYGEN</subject><subject>X-RAY DIFFRACTION</subject><issn>0020-1669</issn><issn>1520-510X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNpt0E1LwzAYB_AgipvTg19AiiDDQzUvbdYcZ1EnDLw48BbSvLCMtplNiu7bm9G5k6fnOfz48zx_AK4RfEAQo0crCYSQYn8CxijHMM0R_DwFYwjjjihlI3Dh_SYaRjJ6DkYYkxnFrBiD6cJ9J_PGKvdjGxF08mRb5ZOw1smqE-2uTkoRrGsvwZkRtddXhzkBq5fnj3KRLt9f38r5MhUkQyEVhhS5lBAXgmhjCpJhNKMaZ7JiyswY0lk8IVN5DrNKK8IMNjk1BiLFqKoMmYDbIdf5YLmXNmi5lq5ttQwcQcIwphFNB7Tt3FevfeCN9VLXtWi16z1nmCEMKdnL-0HKznnfacO3Xfyz28Usvu-OH7uL9uaQ2leNVkf5V1YEdwMQ0vON67s2NvFP0C_GPHL7</recordid><startdate>20120319</startdate><enddate>20120319</enddate><creator>Vukovic, Sinisa</creator><creator>Watson, Lori A</creator><creator>Kang, Sung Ok</creator><creator>Custelcean, Radu</creator><creator>Hay, Benjamin P</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>OTOTI</scope></search><sort><creationdate>20120319</creationdate><title>How Amidoximate Binds the Uranyl Cation</title><author>Vukovic, Sinisa ; Watson, Lori A ; Kang, Sung Ok ; Custelcean, Radu ; Hay, Benjamin P</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a341t-af385cc028a3eff8342176e24cb9df791e49344d5504bed39f2f56ff01d96dbf3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>AMIDES</topic><topic>ANIONS</topic><topic>ATOMS</topic><topic>CATIONS</topic><topic>FORECASTING</topic><topic>FUNCTIONALS</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>NITROGEN</topic><topic>OXIMES</topic><topic>OXYGEN</topic><topic>X-RAY DIFFRACTION</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Vukovic, Sinisa</creatorcontrib><creatorcontrib>Watson, Lori A</creatorcontrib><creatorcontrib>Kang, Sung Ok</creatorcontrib><creatorcontrib>Custelcean, Radu</creatorcontrib><creatorcontrib>Hay, Benjamin P</creatorcontrib><creatorcontrib>Oak Ridge National Lab. 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Chem</addtitle><date>2012-03-19</date><risdate>2012</risdate><volume>51</volume><issue>6</issue><spage>3855</spage><epage>3859</epage><pages>3855-3859</pages><issn>0020-1669</issn><eissn>1520-510X</eissn><abstract>This study identifies how the amidoximate anion, AO, interacts with the uranyl cation, UO2 2+. Density functional theory calculations have been used to evaluate possible binding motifs in a series of [UO2(AO) x (OH2) y ]2–x (x = 1–3) complexes. These motifs include monodentate binding to either the oxygen or the nitrogen atom of the oxime group, bidentate chelation involving the oxime oxygen atom and the amide nitrogen atom, and η2 binding with the N–O bond. The theoretical results establish the η2 motif to be the most stable form. 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| source | ACS Publications |
| subjects | AMIDES ANIONS ATOMS CATIONS FORECASTING FUNCTIONALS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY NITROGEN OXIMES OXYGEN X-RAY DIFFRACTION |
| title | How Amidoximate Binds the Uranyl Cation |
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