Si6H6中的拉伸化学键：从环电流到局域π电子的转变？
Stretched chemical bonds in Si6H6: A transition from ring currents to localized pi-electrons?
摘要：
出于对Si中的裂解力的固态研究以及随之而来的化学键的拉伸的动机，我们在这里研究尚未合成的自由空间分子Si 6 H6中的键拉伸。我们解决的问题，是否大量的键拉伸（但约束到所有债券的统一缩放）可以导致从环电流的行为，苯在其平衡几何的特征说，本地化的π-电子在Si原子上的过渡。还记录了一些关于解离成6个SiH自由基的计算。虽然主要的研究已经进行了非限制性的Hartree-Fock（HF）理论，电子相关的影响已被检查使用两种形式的密度泛函理论。经HF处理的平面Si_6H_6必然是不稳定的，并非所有的振动频率都是真实的。然后允许一些屈曲，这导致实际频率和稳定性。然后提供的证据表明，非平面结构，随着Si-Si距离的增加，表现出π电子局域化的范围内的1.2-1.5倍的平衡距离。
英文摘要：
Motivated by solid-state studies on the cleavage force in Si, and the consequent stretching of chemical bonds, we here study bond stretching in the, as yet unsynthesized, free space molecule Si6H6. We address the question as to whether substantial bond stretching (but constrained to uniform scaling on all bonds) can result in a transition from ring current behaviour, characteristic say of benzene at its equilibrium geometry, to localized pi-electrons on Si atoms. Some calculations are also recorded on dissociation into 6 SiH radicals. While the main studies have been carried out by unrestricted Hartree-Fock (HF) theory, the influence of electron correlation has been examined using two forms of density functional theory. Planar Si6H6 treated by HF is bound to be unstable, not all vibrational frequencies being real. Some buckling is then allowed, which results in real frequencies and stability. Evidence is then provided that the non-planar structure, as the Si-Si distance is increased, exhibits pi-electron localization in the range 1.2-1.5 times the equilibrium distance.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
