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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >NMR Chemical Shift of a Helium Atom as a Probe for Electronic Structure of FH, F-, (FHF)(-), and FH2+
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NMR Chemical Shift of a Helium Atom as a Probe for Electronic Structure of FH, F-, (FHF)(-), and FH2+

机译：氦原子的NMR化学位移作为FH，F-（FHF）（ - ）和FH2 +的电子结构探头

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摘要

In this work, we present the first results of outer electronic shell visualization by using a He-3 atom as a probe particle. As model objects we have chosen F-, FH, and FH2+ species, as well as the hydrogen-bonded complex H center dot center dot center dot F- at various H center dot center dot center dot F- distances (3.0, 2.5, 2.0, and 1.5 angstrom and equilibrium at ca. 1.14 angstrom). The interaction energy of investigated objects with helium atom (CCSD/aug-cc-pVTZ) and helium atom chemical shift (B3LYP/pcS-2) surfaces were calculated, and their topological analysis was performed. For comparison, the results of standard quantum mechanical approaches to electronic shell visualization were presented (ESP, ELF, ED, del(ED)-E-2). We show that the Laplacian of helium chemical shift, del(2)delta(He), is sensitive to fluorine atom lone pair localization regions, and it can be used for the visualization of the outer electronic shell, which could be used to evaluate the proton accepting ability. The sensitivity of del(2)delta(He) to lone pairs is preserved at distances as large as 2.0-2.5 angstrom from the fluorine nucleus (in comparison with the distance to ESP minima, located at 1.0-1.5 angstrom or maxima of ELF, which are as close as 0.6 angstrom to the fluorine nucleus).
机译：在这项工作中，我们通过使用HE-3原子作为探针颗粒介绍外电子壳体可视化的第一个结果。作为模型对象我们选择F-，FH，和FH2 +物种，以及在氢键络合物H中央点中心的点在不同的H中央点中心的点中心为中心的点F- F-点距离（3.0，2.5，2.0 1.5埃埃斯特朗斯和约5.14埃埃克斯特罗姆）。计算使用氦原子（CCSD / AUG-CC-PVTZ）和氦原子化学换体（B3LYP / PCS-2）表面的研究的相互作用能量，并进行它们的拓扑分析。为了比较，提出了标准量子力学方法的电子壳体可视化方法（ESP，ELF，ED，DEL（ED）-E-2）。我们表明，氦化学换档的拉普拉斯，Del（2）三角洲（HE）对氟原子唯一对局部化区域敏感，并且可用于外电子壳的可视化，可用于评估质子接受能力。 Del（2）Δ（HE）对唯一对氟核的距离保持静止的敏感性（与距离ESP MILE的距离相比，位于ELF的1.0-1.5埃或MAXIMA。这与氟核一样靠近0.6埃）。

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