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首页> 外文期刊>Journal of sulfur chemistry >Comprehensive study of the structural and electronic properties of complexes formed by Mz+ (Li+, Na+, K+, Be2+, Mg2+, Ca2+) cation and thiophene and its derivatives
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Comprehensive study of the structural and electronic properties of complexes formed by Mz+ (Li+, Na+, K+, Be2+, Mg2+, Ca2+) cation and thiophene and its derivatives

机译：对由Mz +（Li +，Na +，K +，Be2 +，Mg2 +，Ca2 +）阳离子和噻吩及其衍生物形成的配合物的结构和电子性质的综合研究

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The interactions of metal cations (Li+, Na+, K+, Be2+, Mg2+, Ca2+) with thiophene and its derivatives have been investigated using MP2/6-311++G** and B3LYP/6-311++G** methods in the gas phase and the water solution. The following substituents are taken into considerations: F, Cl, Br, CH3, OH and C2H3, which cover electron-withdrawing and electron-donating effects. The substituent, the metal cations and the solvent effects on the cation-pi interactions are investigated. The physical properties such as dipole moment, chemical potential and chemical hardness of studied complexes have been systematically explored. Natural population analysis data, the electron density and Laplacian properties have been used to evaluate the cation-pi interaction. The electron density (rho) and Laplacian ( backward difference (2)rho) properties, estimated by atoms-in-molecules calculations, indicate that the cation-pi interactions possess low rho and positive backward difference (2)rho, which are in agreement with electrostatic character of the cation-pi interactions. Charge transfer values are calculated using Mulliken charges and reveal that the electron charge transfer takes place from thiophene and its derivatives to the metal cation in the complexes under the study. To evaluate the aromaticity of the rings upon complexation, several well-established indices of aromaticity such as the nucleus-independent chemical shift and the harmonic oscillator model of aromaticity and the aromatic fluctuation index have been used. The molecular electrostatic potential is given the visual representation of the chemically active sites and comparative reactivity of atoms. Furthermore, the effects of interactions on NMR data have been used for more investigation of the analyzed complexes.
机译：用MP2 / 6-311 ++ G **和B3LYP / 6-311 ++ G **方法研究了金属阳离子（Li +，Na +，K +，Be2 +，Mg2 +，Ca2 +）与噻吩及其衍生物的相互作用。气相和水溶液。考虑以下取代基：F，Cl，Br，CH3，OH和C2H3，涵盖了吸电子和给电子作用。研究了取代基，金属阳离子和溶剂对阳离子-π相互作用的影响。已经系统地探索了所研究的配合物的物理性质，例如偶极矩，化学势和化学硬度。自然种群分析数据，电子密度和拉普拉斯性质已用于评估阳离子-π相互作用。通过分子内原子计算估计的电子密度（rho）和拉普拉斯算子（向后差（2）rho）表明阳离子-pi相互作用具有低rho和正向后差（2）rho，这是一致的具有阳离子-pi相互作用的静电特征。电荷转移值是使用Mulliken电荷计算得出的，表明在研究中，电子电荷从噻吩及其衍生物转移到金属阳离子中。为了评估配位时环的芳香性，已使用了几种成熟的芳香性指标，例如与核无关的化学位移以及芳香性和芳香族波动指数的谐波振荡器模型。分子静电势的可视化表示了化学活性位和原子的比较反应性。此外，相互作用对NMR数据的影响已用于对分析的复合物进行更多研究。

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