Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan
{"title":"[(1,2,5,6-η)-环辛烷-1,5-二烯](1-乙基-4-异丁基-1,2,4-三唑-5-基-亚烯)(三苯基膦)四氟硼酸铱(I)二-氯甲烷半甲醇酯。","authors":"Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan","doi":"10.1107/S2414314624009416","DOIUrl":null,"url":null,"abstract":"<div><div>A new triazole-based <em>N</em>-heterocyclic carbene cationic iridium(I) complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>18</sub>H<sub>15</sub>P)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)][BF<sub>4</sub>]·0.5CH<sub>2</sub>Cl<sub>2</sub>, has been structurally characterized.</div></div><div><div>A new triazole-based <em>N</em>-heterocyclic carbene Ir<sup>I</sup> cationic complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)(C<sub>18</sub>H<sub>15</sub>P)]BF<sub>4</sub>·0.5CH<sub>2</sub>Cl<sub>2</sub>, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit and one dichloromethane solvent molecule per two ion pairs. The cationic complex exhibits a distorted square-planar conformation around the Ir<sup>I</sup> atom, formed by a bidentate cycloocta-1,5,diene (COD) ligand, a triphenylphosphane ligand, and an <em>N</em>-heterocyclic carbene (NHC). There are several close non-standard H⋯F hydrogen-bonding interactions that orient the tetrafluoridoborate anions with respect to the Ir<sup>I</sup> complex molecules. The complex shows promising catalytic activity in transfer hydrogenation reactions. The structure was refined as a non-merohedral twin, and one of the COD molecules is statistically disordered.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (301KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 9","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451034/pdf/","citationCount":"0","resultStr":"{\"title\":\"[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate\",\"authors\":\"Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan\",\"doi\":\"10.1107/S2414314624009416\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>A new triazole-based <em>N</em>-heterocyclic carbene cationic iridium(I) complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>18</sub>H<sub>15</sub>P)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)][BF<sub>4</sub>]·0.5CH<sub>2</sub>Cl<sub>2</sub>, has been structurally characterized.</div></div><div><div>A new triazole-based <em>N</em>-heterocyclic carbene Ir<sup>I</sup> cationic complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)(C<sub>18</sub>H<sub>15</sub>P)]BF<sub>4</sub>·0.5CH<sub>2</sub>Cl<sub>2</sub>, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit and one dichloromethane solvent molecule per two ion pairs. The cationic complex exhibits a distorted square-planar conformation around the Ir<sup>I</sup> atom, formed by a bidentate cycloocta-1,5,diene (COD) ligand, a triphenylphosphane ligand, and an <em>N</em>-heterocyclic carbene (NHC). There are several close non-standard H⋯F hydrogen-bonding interactions that orient the tetrafluoridoborate anions with respect to the Ir<sup>I</sup> complex molecules. The complex shows promising catalytic activity in transfer hydrogenation reactions. 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引用次数: 0
摘要
我们合成了一种新的三唑基 N-杂环碳烯 IrI 阳离子络合物，它具有一个四氟硼酸阳离子和半溶解的二氯甲烷，即 [Ir(C8H12)(C8H15N3)(C18H15P)]BF4-0.5CH2Cl2 ，并对其进行了结构表征。不对称单元中有两个独立的离子对，每两个离子对有一个二氯甲烷溶剂分子。阳离子配合物在 IrI 原子周围呈现扭曲的方平面构象，由一个双叉环辛烷-1,5,二烯（COD）配体、一个三苯基膦烷配体和一个 N-杂环碳烯（NHC）形成。四氟硼酸阴离子与 IrI 复合物分子结构之间存在若干紧密的非标准 H⋯F 氢键相互作用。该复合物在转移加氢反应中显示出良好的催化活性。该复合物的结构被细化为一个非斜面孪晶，其中一个 COD 晶胞在统计上是无序的。
A new triazole-based N-heterocyclic carbene cationic iridium(I) complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C8H12)(C18H15P)(C8H15N3)][BF4]·0.5CH2Cl2, has been structurally characterized.
A new triazole-based N-heterocyclic carbene IrI cationic complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C8H12)(C8H15N3)(C18H15P)]BF4·0.5CH2Cl2, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit and one dichloromethane solvent molecule per two ion pairs. The cationic complex exhibits a distorted square-planar conformation around the IrI atom, formed by a bidentate cycloocta-1,5,diene (COD) ligand, a triphenylphosphane ligand, and an N-heterocyclic carbene (NHC). There are several close non-standard H⋯F hydrogen-bonding interactions that orient the tetrafluoridoborate anions with respect to the IrI complex molecules. The complex shows promising catalytic activity in transfer hydrogenation reactions. The structure was refined as a non-merohedral twin, and one of the COD molecules is statistically disordered.
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