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首页> 外文期刊>The Journal of Chemical Physics >Impact of ligands on CO_2adsorption in metal-organic frameworks:First principles study of the interaction of CO_2with functionalizedbenzenes. II. Effect of polar and acidic substituents
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Impact of ligands on CO_2adsorption in metal-organic frameworks:First principles study of the interaction of CO_2with functionalizedbenzenes. II. Effect of polar and acidic substituents

机译：配体对金属-有机骨架中CO_2吸附的影响：CO_2与功能化苯相互作用的首要原理研究。二。极性和酸性取代基的作用

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摘要

Intermolecular interactions between the CO_2molecule and a range of functionalized aromaticmolecules have been investigated using density functional theory. The work is directed toward thedesign of linker molecules which could form part of new metal-organic framework materials withenhanced affinity for CO_2adsorption at low pressure. Here, the focus was on effect ofintroducing polar side groups, and therefore functionalized benzenes containing —NO_2,—NH_2,—OH, —SO_3H, and —COOH substituents were considered. The strongest types of intermolecularinteractions were found to be: (i) between lone pair donating atoms (N,O) of the side groups and theC of CO_2(enhancement in binding energy of up to 8 kJ mot' compared benzene); and (ii)hydrogen bond interactions between acidic protons (of COOH and SO_3H groups) and CO_2oxygen(enhancement of 3-4 kJ mol~(-1)). Both of these types interaction have the effect of polarizing theCO_2molecule. Weaker types of binding include hydrogen-bond-like interactions with aromatic Hand π-quadrupole interactions.
机译：使用密度泛函理论研究了CO_2分子与一系列功能化芳族分子之间的分子间相互作用。这项工作是针对连接分子的设计，该连接分子可以形成新的金属有机骨架材料的一部分，该材料在低压下对CO_2的吸附具有增强的亲和力。在此，焦点在于引入极性侧基的效果，因此考虑了包含-NO_2，-NH_2，-OH，-SO_3H和-COOH取代基的官能化苯。发现分子间相互作用的最强类型是：（i）侧基的孤对供体原子（N，O）与CO_2的碳之间（与苯相比，结合能最多提高了8 kJ mot'）; （ii）（COOH和SO_3H的）酸性质子与CO_2氧之间的氢键相互作用（增强3-4 kJ mol〜（-1））。这两种类型的相互作用都具有使CO_2分子极化的作用。结合的较弱类型包括与芳族Handπ-四极相互作用的氢键样相互作用。

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