Argon matrix effect on the geometry and infrared spectrum of the agostic complex H2C=TiHF: A theoretical study

机译：氩基质对H2C = TiHF复杂络合物的几何和红外光谱的影响：理论研究

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An argon matrix effect on the geometry and infrared spectrum of the agostic complex H2C=TiHF was simulated within the framework of IEF-PCM at the B3LYP and BPW91 levels. The matrix effect simulations indicate that the complex may take on a pyramidal rather than a planar structure when it is isolated in an argon matrix. The agostic interaction of the complex seems slightly weakened upon the modeling. Molecular structure of the complex becomes more pyramidal upon the matrix effect modeling in order to increase the dipole moment of the complex. The variation of the agostic interaction is not a cause but a consequence of the geometric variation. The infrared frequencies simulated by the IEF-PCM are in better agreement with the experimental values than those without the matrix effect modeling.

机译：在IEF-PCM的框架内，在B3LYP和BPW91水平上，模拟了氩基质对H2C = TiHF复杂复合物的几何形状和红外光谱的影响。基质效应模拟表明，当复合物隔离在氩气基质中时，它可能呈金字塔形而不是平面结构。在建模时，复杂的复杂交互似乎略有减弱。为了增加配合物的偶极矩，在基质效应模型中配合物的分子结构变得更加金字塔形。异常交互作用的变化不是几何变化的原因，而是结果。与没有矩阵效应模型的红外频率相比，IEF-PCM模拟的红外频率与实验值更加吻合。

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《International conference on physical and numerical simulation of material processing;ICPNS2010》|2010年|p.1-6|共6页
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Yadong Bian; Hui Li; Guoqun Liu; Huaqiang Zhou; Wangxi Zhang;
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中图分类工程材料一般性问题;工程材料一般性问题;工程材料一般性问题;
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H2C=TiHF; Argon matrix effect; IEF-PCM; Agostic interaction; B3LYP and BPW91 calculations;

机译：H2C = TiHF;氩矩阵效应; IEF-PCM;声相互作用; B3LYP和BPW91计算;

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Argon matrix effect on the geometry and infrared spectrum of the agostic complex H2C=TiHF: A theoretical study

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