Modification of Spin Density Distribution via Specific Hydrogen Bond Interactions: An Experimental, UHF, and Density Functional Study
Modification of Spin Density Distribution via Specific Hydrogen Bond Interactions: An Experimental, UHF, and Density Functional Study
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通过特定氢键相互作用修改自旋密度分布：实验、UHF 和密度泛函研究
DOI：
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发表时间：
1997
期刊：
影响因子：
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通讯作者：
V. Rotello
中科院分区：
文献类型：
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作者：
V. Rotello
对萘酰亚胺自由基阴离子与酰化二氨基吡啶受体2之间形成氢键配合物的影响进行了实验与计算相结合的研究。通过电化学和EPR （SEEPR）同时得到了实验超细耦合常数（hfc’s）。观察到氢氟碳化合物绝对值的总体增加。为了更好地将实验结果与电子结构的变化联系起来，hfc的计算使用了UHF和UKS波函数，特别是B3LYP混合泛函。超高频导出的hfc可以再现定性趋势，而密度泛函计算得到的hfc与实验数据在定量上是一致的。B3LYP计算表明，自旋极化增加，在萘基部分观察到最大的影响，与实验结果一致。
A combined experimental/computational study has been carried out on the effect of hydrogen bond complex formation between the radical anion of naphthalimide and the acylated diaminopyridine receptor 2. Experimental hyperfine coupling constants (hfc's) were obtained via simultaneous electrochemistry and EPR (SEEPR). An overall increase in the absolute values of the hfc's is observed. To better correlate experimental results with changes in electronic structure, hfc's were calculated using UHF and UKS wave functions, specifically the B3LYP hybrid functional. While the UHF derived hfc's reproduce qualitative trends, the hfc's obtained by density functional calculations are in good quantitative agreement with the experimental data. B3LYP calculations show an increase in spin polarization, with the largest effect observed in the naphthyl moiety, consistent with experimental results.