Benchmark ab Initio Characterization of the Complex Potential Energy Surfaces of the X– + NH<sub>2</sub>Y [X, Y = F, Cl, Br, I] Reactions

Bálint Hajdu; Gábor Czakó

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Benchmark ab Initio Characterization of the Complex Potential Energy Surfaces of the X– + NH₂Y [X, Y = F, Cl, Br, I] Reactions

机译：基准AB初始表征X - + nh _{2 y [x，y = f，cl，br，i]反应的复合电位能量}

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We report a comprehensive high-level explicitly correlated ab initio study on the X~(–) + NH_(2)Y [X,Y = F, Cl, Br, I] reactions characterizing the stationary points of the S_(N)2 (Y~(–) + NH_(2)X) and proton-transfer (HX + NHY~(–)) pathways as well as the reaction enthalpies of various endothermic additional product channels such as H~(–) + NHXY, XY~(–) + NH_(2), XY + NH_(2)~(–), and XHY~(–) + NH. Benchmark structures and harmonic vibrational frequencies are obtained at the CCSD(T)-F12b/aug-cc-pVTZ(-PP) level of theory, followed by CCSD(T)-F12b/aug-cc-pV n Z(-PP) [ n = Q and 5] and core correlation energy computations. In the entrance and exit channels we find two equivalent hydrogen-bonded C _(1) minima, X~(–)···HH′NY and X~(–)···H′HNY connected by a C _(s) first-order saddle point, X~(–)···H_(2)NY, as well as a halogen-bonded front-side complex, X~(–)···YNH_(2). S_(N)2 reactions can proceed via back-side attack Walden inversion and front-side attack retention pathways characterized by first-order saddle points, submerged [X–NH_(2)–Y]~(?) and high-energy [H_(2)NXY]~(?), respectively. Product-like stationary points below the HX + NHY~(–) asymptotes are involved in the proton-transfer processes.

机译：我们报告了一个全面的高级明确相关的AB Initio研究X〜（ - ）+ NH_（2）y [x，y = f，cl，br，i]反应表征S_（n）2的静止点（Y〜（ - ）+ NH_（2）X）和质子转移（HX + NHY〜（ - ））途径以及各种吸热附加产品通道的反应焓，如H〜（ - ）+ NHXY，XY 〜（ - ）+ NH_（2），XY + NH_（2）〜（ - ）和XHY〜（ - ）+ NH。基准结构和谐波振动频率在CCSD（T）-F12B / AUG-CC-PVTZ（-PP）理论级别获得，其次是CCSD（T）-F12B / AUG-CC-PV N Z（-PP） [n = q和5]和核心相关能量计算。在入口和退出渠道中，我们发现两个等效的氢键C_（1）最小，x〜（ - ）···hh'ny和x〜（ - ）········· ）一阶马鞍点，x〜（ - ）····h_（2）纽约，以及卤素键合的前侧复合物，x〜（ - ）····ynh_（2）。 S_（n）2反应可以通过背面攻击沃尔登反转和前侧攻击保留途径，其特征在于一阶马鞍点，淹没[X-NH_（2）-Y]〜（？）和高能量[ H_（2）NXY]〜（？）分别。 HX + NHY〜（ - ）渐近物下方的产品状固定点涉及质子转移过程。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2018年第7期|共10页
作者
Bálint Hajdu; Gábor Czakó;
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Department of Physical Chemistry and Materials Science Institute of Chemistry University of Szeged Rerrich Béla tér 1 Szeged H-6720 Hungary;

Department of Physical Chemistry and Materials Science Institute of Chemistry University of Szeged Rerrich Béla tér 1 Szeged H-6720 Hungary;

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中图分类物理化学（理论化学）、化学物理学;
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Benchmark ab Initio Characterization of the Complex Potential Energy Surfaces of the X– + NH2Y [X, Y = F, Cl, Br, I] Reactions

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Benchmark ab Initio Characterization of the Complex Potential Energy Surfaces of the X– + NH₂Y [X, Y = F, Cl, Br, I] Reactions