Superhalogen Anions Utilizing Acidic Functional Groups As Ligands

Iwona Anusiewicz

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Superhalogen Anions Utilizing Acidic Functional Groups As Ligands

机译：以酸性官能团为配体的超卤素阴离子

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The vertical electron detachment energies (VDE) of several NaL2- and MgL3 - anions (where L) -ClO4, -ClO3, -ClO2, -ClO, -NO3, -PO3, -H2PO4, -HSO4, -HCO3, -SH) were calculated at the outer valence Greenfunction level with the 6-311++G(3df,3pd) basis sets. It was shown that various acidic functional groupsmay act as ligands in superhalogen anions whose electronic stabilities always exceed 4 eV. The largest valuesof the electron binding energies were found for the anions containing -ClO4 ligands (VDE)7.8-8.9 eV).The VDE dependencies on the origin of the ligand used (whether it is a functional group derived from strongor weak acid), chemical constitution of acidic functional groups and the electronegativity of the ligand’scentral atom were observed and discussed.

机译：以6-311++G（3df，3pd）基集计算了几种NaL2-和MgL3-阴离子（其中L）-ClO4、-ClO3、-ClO2、-ClO2、-ClO、-NO3、-PO3、-H2PO4、-HSO4、-HCO3、-SH）的垂直电子分离能（VDE）。结果表明，各种酸性官能团可以在超卤阴离子中充当配体，其电子稳定性始终超过4 eV。含有-ClO4配体（VDE）的阴离子的电子结合能值最大，为7.8-8.9 eV）。观察并讨论了VDE对所用配体来源（无论是来自强酸还是弱酸的官能团）、酸性官能团的化学组成以及配体中心原子的电负性的依赖性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第42期|11429-11434|共6页
作者
Iwona Anusiewicz;
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作者单位

Department of Chemistry, UniVersity of Gdansk, Sobieskiego 18, 80-952 Gdan′sk, Poland;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
Anions; Acidic Functional Groups; Ligands;

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Superhalogen Anions Utilizing Acidic Functional Groups As Ligands

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