The effect of anions on noncovalent interactions in model clusters of chalcogen-containing (CH3)2X (X = O, S, Se) molecules,Physical Chemistry Chemical Physics

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The effect of anions on noncovalent interactions in model clusters of chalcogen-containing (CH3)2X (X = O, S, Se) molecules
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-06-21 00:00:00 , DOI: 10.1039/c8cp03641a
Sean A. C. McDowell _{1,

2,

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Affiliation

A computational study of F⁻⋯(CH₃)₂X⋯YF (X = O, S, Se; Y = F, H) triads, with F⁻ bound to the protons of the two methyl groups, found significant enhancement of the X⋯Y interactions relative to the neutral (CH₃)₂X⋯YF dyads, more so for the X⋯F than the X⋯H interaction. A subsequent model study of anionic F⁻⋯(CH₃)₂O⋯YZ (YZ = HF, CH₃F, SiH₃F, GeH₃F, NF₃, OF₂, F₂, ClF) triads revealed a similar enhancement of all O⋯Y noncovalent interactions. The relative stabilities and associated properties of the O⋯Y σ-hole interactions were rationalized using the electronegativity difference between O and Y. Very strongly bound Z⁻⋯(CH₃)₂X–F₂ (Z = F, Cl, Br; X = S, Se) clusters were also predicted and involve interactions between the anion Z⁻, Lewis base (CH₃)₂X and two F atoms sandwiching the central X atom to form a nearly linear F–X–F axis.

中文翻译：

阴离子对含硫族元素的（CH ₃）₂ X（X = O，S，Se）分子模型簇中非共价相互作用的影响

f的计算研究^- ⋯（CH ₃）₂ X⋯YF（X = O，S，SE; Y = F，H）三单元组，有F ^-结合到两个甲基的质子，发现显著的增强X⋯Y相对于中性（CH ₃）₂ X⋯YF二元组的相互作用，对于X thanF而言，比X interactionH相互作用更重要。的阴离子F A随后的模型研究^- ⋯（CH ₃）₂ Ô⋯YZ（YZ = HF，CH ₃楼的SiH ₃楼的GeH ₃楼NF ₃，OF ₂，F ₂，ClF）三合会揭示了所有O⋯Y非共价相互作用的相似增强作用。的相对稳定性和O⋯ÿσ孔的相互作用相关联的属性，使用O和Y.非常强烈地结合Z之间的电负性差合理化^- ⋯（CH ₃）₂ X-F ₂（Z = F，氯，溴; X = S，Se）的簇也预测并涉及阴离子Z之间的相互作用^{- ，}路易斯碱（CH ₃）₂ X和两个F原子夹在中间的中央的X原子以形成接近线性的F-X-F轴。

更新日期：2018-06-21

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