Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer

Miros?aw Jab?oński; Miquel Solà

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Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer

机译：约束对氢键能的影响。 FH···NCH二聚体的情况

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The influence of the external pressure on the energy of the intermolecular hydrogen bond is investigated by modeling the pressure effects with helium atoms located at fixed points in space around the hydrogen bonded dimer. Several methods of estimating the energy of the H···N hydrogen bond in the He···FH···NCH···He model system are proposed. They show that the energy of the H···N hydrogen bond in this confined dimer decreases continuously with the reduction of the He···He distance, thus with the increase of the pressure effect exerted on the confined dimer.

机译：通过模拟氦原子位于氢键二聚体周围空间中固定点的压力效应，研究了外部压力对分子间氢键能量的影响。提出了几种估计He··FH···NCH···He模型系统中H··N氢键能量的方法。他们表明，在该封闭二聚体中，H···N氢键的能量随着He···He距离的减小而连续减小，从而随着施加在该封闭二聚体上的压力效应的增加。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第37期|共8页
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Miros?aw Jab?oński; Miquel Solà;
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1. Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer [J] . Miros?aw Jab?oński, Miquel Solà The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第37期

机译：约束对氢键能的影响。 FH···NCH二聚体的情况
2. Comparison of Hydrogen Bonds in FH- CO and FH- OC Weakly Bound Dimer Complexes [J] . Cheng Chen, Shyh-Jong Chen, Yaw-Shun Hong Journal of the Chinese Chemical Society. . 2005,第5期

机译：FH-CO和FH-OC弱束缚二聚体复合物中氢键的比较
3. Ab initio study of ternary complexes X:(HCNH)~+:Z with X, Z = NCH, CNH, FH, ClH, and FCl: Diminutive cooperative effects on structures, binding energies, and spin-spin coupling constants across hydrogen bonds [J] . Del Bene J.E., Alkorta I., Elguero J. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第45期

机译：X：（HCNH）〜+：Z与X，Z = NCH，CNH，FH，ClH和FCl的三元络合物的从头算研究：对结构，结合能和氢键上的自旋-自旋偶合常数的协同作用很小
4. Dynamics of Water in Nafion Fuel Cell Membranes: the Effects of Confinement and Structural Changes on the Hydrogen Bonding Network [C] . David E. Moilanen, Ivan R. Piletic, Michael D. Fayer Nano Science and Technology Institute(NSTI) Nanotechnology Conference and Trade Show(NSTI Nanotech 2007) vol.4; 20070520-24; Santa Clara,CA(US) . 2007

机译：Nafion燃料电池膜中水的动力学：约束和结构变化对氢键网络的影响
5. Self -assembly of dendrimers and highly coupled ferrocene dimers via hydrogen bonding [D] . Sun, Hao 2006

机译：树枝状聚合物和高度偶联的二茂铁二聚体通过氢键自组装
6. Hydrogen-bonding chain and dimer motifs in pyridinium and morpholinium hydrogen oxalate salts [O] . David Z. T. Mulrooney, Eimear C. Madden, Rhona F. Lonergan, 2018

机译：吡啶鎓和吗啉鎓草酸氢盐中的氢键链和二聚体基序
7. Ab initio study of ternary complexes X:(HCNH)+:Z with X, Z = NCH, CNH, FH, ClH, and FCl: Diminutive cooperative effects on structures, binding energies, and spin-spin coupling constants across hydrogen bonds [O] . Del Bene Janet E., Alkorta Ibon, Elguero José 2013

机译：X：（HCNH）+：Z与X，Z = NCH，CNH，FH，ClH和FCl的三元络合物的从头算研究：对结构，结合能和氢键上的自旋-自旋偶合常数的协同作用很小

Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer

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