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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Tuning of Structural and Magnetic Properties of Nitronyl Nitroxides by the Environment. A Combined Experimental and Computational Study
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Tuning of Structural and Magnetic Properties of Nitronyl Nitroxides by the Environment. A Combined Experimental and Computational Study

机译：环境对硝基氧化亚硝基的结构和磁性的影响实验与计算相结合的研究

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摘要

The geometry, conformational behavior, and magnetic properties of 2-(2-imidazolyl-)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide, an important spin carrier in molecular magnetic materials, have been studied by a combined experimental and theoretical approach. From the experimental point of view, the avaliable structural data have been completed by new electronic spin resonance spectra in different solvents. From the computational point of view, we have used a hybrid Hartree-Fock/density functional method which provides very reliable structural data. Next, the properties computed at this level have been corrected with reference to refined post Hartree-Fock computations for a smaller model system. Solvent effects have been taken into account by the polarizable continuum model, and crystal field effects have been mimicked by a suitable model cluster. Our computations show that the molecule has a planar structure in the gas phase and in solution, even if the rotational barrier significantly decreases with the polarity of the solvent. In contrast, strong intermolecular hydrogen bonds favor a nonplanar structure in the solid state. As a consequence, a significant modification of the molecular properties is observed going from vacuo to different condensed phases. All of these results are in good agreement with experiments and point out the interpretative power of our integrated computational tool.
机译：研究了分子磁性材料中重要的自旋载体2-（2-咪唑基-）-4,4,5,5-四甲基咪唑啉-1-氧基-3-氧化物的几何结构，构象行为和磁性。实验与理论相结合的方法。从实验的角度来看，可用不同的溶剂通过新的电子自旋共振谱完成了可用的结构数据。从计算的角度来看，我们使用了混合Hartree-Fock /密度函数方法，该方法提供了非常可靠的结构数据。接下来，已针对较小的模型系统，参考经过改进的Hartree-Fock后计算，更正了在此级别计算的属性。可极化连续体模型已考虑了溶剂效应，而合适的模型簇已模拟了晶体场效应。我们的计算表明，即使旋转势垒随溶剂的极性而显着降低，该分子在气相和溶液中均具有平面结构。相反，强分子间氢键有利于固态的非平面结构。结果，观察到从真空到不同的冷凝相的分子性质的显着改变。所有这些结果与实验都非常吻合，并指出了我们集成的计算工具的解释能力。

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