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Activation of Small Molecules (H2, CO2, N2O, CH4, and C6H6) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride
ACS Omega ( IF 4.1 ) Pub Date : 2018-12-13 00:00:00 , DOI: 10.1021/acsomega.8b03006
Ranajit Saha 1 , Pratim K. Chattaraj 1, 2
Affiliation  

A density functional theory-based computation has been carried out to reveal the geometrical and electronic structures of Mg2EP (1), where EP is an extended (3.1.3.1) porphyrinoid system. EP is a 22 π electronic system and is aromatic in nature. Here, we have studied the thermodynamic and kinetic stabilities of EP2–-supported Mg22+ ion. The nature of bonding has been studied using natural bond orbital and atoms in molecule schemes. The presence of a covalent Mg(I)–Mg(I) σ-bond in Mg2EP is confirmed. The occurrence of a non-nuclear attractor (NNA) with large electron population, negative Laplacian of electron density at NNA, and presence of an electron localization function basin along with large nonlinear optical properties prompt us to classify Mg2EP as the first porphyrinoid-based organic electride. Further five small molecules, viz., dihydrogen (H2), carbon dioxide (CO2), nitrous oxide (N2O), methane (CH4), and benzene (C6H6), are found to be activated by the electron density between the two Mg atoms in Mg2EP.

中文翻译:

基于卟啉类的二价镁(I)络合物(一种电极)活化小分子(H 2,CO 2,N 2 O,CH 4和C 6 H 6

已经进行了基于密度泛函理论的计算,以揭示Mg 2 EP(1)的几何和电子结构,其中EP是扩展的(3.1.3.1)卟啉类系统。EP是一种22π电子系统,本质上是芳香族。在这里,我们研究了EP 2-负载的Mg 2 2+离子的热力学和动力学稳定性。已经使用分子方案中的自然键轨道和原子研究了键的性质。Mg 2中存在共价的Mg(I)–Mg(I)σ键EP已确认。具有大量电子种群的非核吸引子(NNA),在NNA处电子密度为负拉普拉斯算子,并且存在电子定位功能池以及较大的非线性光学性质,促使我们将Mg 2 EP归类为第一类卟啉类化合物。基于有机的electride。发现另外五个小分子,即二氢(H 2),二氧化碳(CO 2),一氧化二氮(N 2 O),甲烷(CH 4)和苯(C 6 H 6)被活化。 Mg 2 EP中两个Mg原子之间的电子密度。
更新日期:2018-12-13
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