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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Role of Dynamic Flexibility in Computing Solvatochromic Properties of Dye-Solvent Systems: o-Betaine in Water
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Role of Dynamic Flexibility in Computing Solvatochromic Properties of Dye-Solvent Systems: o-Betaine in Water

机译：动态柔韧性在计算染料-溶剂系统的溶剂变色性质中的作用：水中的o-丁香碱

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摘要

Car-Parrinello molecular dynamics (CPMD) and Car-Parrinello mixed quantum mechanics/classical mechanics (CP-QM/MM) calculations were performed for o-betaine (OB) in the gas phase and water as solvent to study the solvent dependence on its molecular properties: geometry, charge distribution, and dipole moment. It is found that the molecular geometry in the gas phase is close to the planar structure, while in the water it is a twisted structure. The calculations clearly show that in both the gas phase and water the OB molecule is highly flexible with a large amplitude for the twist angle motion. The average gas-phase dipole moment for OB doubles in water, something that concords with a strong increase of total charge on phenoxide and pyridinium rings. We also investigated the solvatochromic shift in the -* and n-* transitions by carrying out INDO/CIS calculations for the gas-phase and solution-phase configurations obtained from the CPMD and CP-QM/MM calculations with results that are in good agreement with available experimental values (J. Chem. Soc., Perkin Trans. 2 1999, 1, 713). Our work indicates the importance of allowing full structural and dynamic flexibility of dye-solvent systems in predicting their basic solvatochromic properties.
机译：对气相和水为溶剂的邻甜菜碱（OB）进行了Car-Parrinello分子动力学（CPMD）和Car-Parrinello混合量子力学/经典力学（CP-QM / MM）计算，以研究溶剂对其依赖性的依赖性分子特性：几何形状，电荷分布和偶极矩。发现气相中的分子几何形状接近于平面结构，而在水中则是扭曲的结构。计算清楚地表明，在气相和水中，OB分子都具有高度的挠性，并具有较大的扭转角运动幅度。在水中，OB的平均气相偶极矩增加了一倍，这与苯氧化物和吡啶鎓环上总电荷的强烈增加相吻合。我们还通过对从CPMD和CP-QM / MM计算获得的气相和溶液相构型进行INDO / CIS计算，研究了-*和n- *跃迁中的溶剂化变色。具有可用的实验值（J. Chem。Soc。，Perkin Trans。2 1999，1，713）。我们的工作表明了在预测其溶剂溶变色性质时，允许染料溶剂系统具有完整的结构和动态灵活性的重要性。

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