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Discrete Oligomers and Polymers of Chloride Monohydrate Can Form in Encapsulated Environments: Structures and Infrared Spectra of [Cl4(H2O)4]4− and {[Cl(H2O)]−}∞
ChemPlusChem ( IF 3.0 ) Pub Date : 2021-08-24 , DOI: 10.1002/cplu.202100342 Rathiga Senthooran 1 , Owen J Curnow 1 , Deborah L Crittenden 1
ChemPlusChem ( IF 3.0 ) Pub Date : 2021-08-24 , DOI: 10.1002/cplu.202100342 Rathiga Senthooran 1 , Owen J Curnow 1 , Deborah L Crittenden 1
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A discrete tetrachloride tetrahydrate cluster, [Cl4(H2O)4]4−, was obtained with a partially-fluorinated triaminocyclopropenium cation, [C3(N(CH2CF3)2)(NEt2)(NPr2)]+. The cluster consists of a [Cl2(H2O)2]2− square with each Cl− coordinated by another H2O bridged to another Cl−. A 1D polymer of chloride monohydrate, {[Cl(H2O)]−}∞, was obtained with [C3(N(CH2CF3)2)2(NBuMe)]+. The tetrameric and polymeric structures were found to be computationally-unstable in the gas phase which indicates that an encapsulated environment is essential for their isolation. DFT and DFTB calculations were carried out on gas-phase [Cl4(H2O)4]4− to assist the infrared assignments. Anharmonically-corrected B3LYP transition frequencies were in close agreement with experiment, but DFTB models were only appropriate for qualitative interpretation. Solid-state DFTB calculations allowed the vibrational modes to be assigned. The results found are consistent with “discrete” chloride hydrates.
中文翻译：
一水氯化物的离散低聚物和聚合物可以在封装环境中形成：[Cl4(H2O)4]4− 和 {[Cl(H2O)]−}∞ 的结构和红外光谱
用部分氟化的三氨基环丙烯阳离子[C 3 (N(CH 2 CF 3 ) 2 )(NEt 2 )(NPr 2 )获得离散的四氯化物四水合物簇[Cl 4 (H 2 O) 4 ] 4- ] +。该簇由一个[Cl 2 (H 2 O) 2 ] 2-正方形组成，每个Cl -由另一个H 2 O协调，桥接到另一个Cl -。一水氯化物的一维聚合物，{[Cl(H 2 O)] -} ∞，用[C 3 (N(CH 2 CF 3 ) 2 ) 2 (NBuMe)] + 获得。发现四聚体和聚合物结构在气相中是计算不稳定的，这表明封装环境对于它们的分离是必不可少的。对气相 [Cl 4 (H 2 O) 4 ] 4-进行 DFT 和 DFTB 计算协助红外任务。非谐校正的 B3LYP 跃迁频率与实验非常一致，但 DFTB 模型仅适用于定性解释。固态 DFTB 计算允许分配振动模式。发现的结果与“离散”氯化物水合物一致。
更新日期：2021-09-07
中文翻译：
一水氯化物的离散低聚物和聚合物可以在封装环境中形成：[Cl4(H2O)4]4− 和 {[Cl(H2O)]−}∞ 的结构和红外光谱
用部分氟化的三氨基环丙烯阳离子[C 3 (N(CH 2 CF 3 ) 2 )(NEt 2 )(NPr 2 )获得离散的四氯化物四水合物簇[Cl 4 (H 2 O) 4 ] 4- ] +。该簇由一个[Cl 2 (H 2 O) 2 ] 2-正方形组成，每个Cl -由另一个H 2 O协调，桥接到另一个Cl -。一水氯化物的一维聚合物，{[Cl(H 2 O)] -} ∞，用[C 3 (N(CH 2 CF 3 ) 2 ) 2 (NBuMe)] + 获得。发现四聚体和聚合物结构在气相中是计算不稳定的，这表明封装环境对于它们的分离是必不可少的。对气相 [Cl 4 (H 2 O) 4 ] 4-进行 DFT 和 DFTB 计算协助红外任务。非谐校正的 B3LYP 跃迁频率与实验非常一致，但 DFTB 模型仅适用于定性解释。固态 DFTB 计算允许分配振动模式。发现的结果与“离散”氯化物水合物一致。
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