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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Influence of Intermolecular Interactions on the Moessbauer Quadrupole Splitting of Organotin(IV) Compounds as Studied by DFT Calculations
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Influence of Intermolecular Interactions on the Moessbauer Quadrupole Splitting of Organotin(IV) Compounds as Studied by DFT Calculations

机译：DFT计算研究分子间相互作用对有机锡（IV）化合物的Moessbauer四极分裂的影响

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摘要

The influence of intermolecular interactions on the Mossbauer quadrupole splitting (triangle open) of ~(119)Sn was investigated in detail by density functional theory (DFT) calculations. Six organotin(IV) complexes [Me2Sn(acac)2 (1), Ph3SnCl (2), Me3Sn-succinimide (3), Me3Sn-phthalimide (4), Me3SnCl (5), and cHex3SnCl (6)] of known solid-state structures and quadrupole splittings were selected. Theoretical triangle open values were calculated for both fully optimized geometries and experimental solid-state structures of different size, and the results were compared to the experimental triangle open values. Compared to a synthetic procedure described in the literature for compound 4, a more convenient synthesis is reported here. The experimental triangle open of this compound has also been redetermined at 80 K. For compounds with negligible intermolecular interactions in the solid state, calculated triangle open values obtained did not vary significantly. In contrast, the calculated triangle open values turned out to be very sensitive to the size of the supramolecular moiety considered in the crystal lattice. The crystal structure of compound 2 shows no significant intermolecular interactions; however, the calculated and the experimental triangle open values remained very different, even when the supramolecular moiety considered was extended. Distortion of the coordination sphere of tin in the molecule of 2 toward a trigonal bipyramidal geometry was considered, and a possible weak intermolecular Sn...Cl interaction was included in the model. Steps of the distortion followed the new structure correlation function, which was found for the R3SnCl (R = alkyl, aryl) compounds. The experimental A value could be approached by this method. These results suggest that compound 2 is involved in some unexpected intermolecular interaction at 80 K.
机译：通过密度泛函理论（DFT）计算，详细研究了分子间相互作用对〜（119）Sn的Mossbauer四极分裂（三角形开口）的影响。六种已知的固体-选择了状态结构和四极分裂。对于完全优化的几何形状和不同尺寸的实验固态结构，都计算了理论上的三角形开度值，并将结果与​​实验上的三角形开度值进行了比较。与文献中描述的化合物4的合成方法相比，此处报道了更方便的合成方法。还已在80 K下重新确定了该化合物的实验性三角形开度。对于在固态下具有可忽略的分子间相互作用的化合物，获得的计算得出的三角形开度值没有显着变化。相反，计算出的三角形开度值对在晶格中考虑的超分子部分的尺寸非常敏感。化合物2的晶体结构没有明显的分子间相互作用。但是，即使扩展了所考虑的超分子部分，计算得出的三角形三角形值和实验三角形开口值仍然非常不同。考虑到锡在2分子中的配位球向三角形双锥体几何结构的扭曲，并且模型中包括了可能的弱分子间Sn ... Cl相互作用。畸变的步骤遵循新的结构相关函数，对于R3SnCl（R =烷基，芳基）化合物，发现了该结构相关函数。用这种方法可以达到实验的A值。这些结果表明，化合物2在80 K下参与某些意想不到的分子间相互作用。

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