Electronic structure and reactivity of PO43-, P2O74- phosphate and SO42-, S2O72- sulfate anions

Zasukha VA; Shpak AP; Trachevskii VV; Urubkova EV

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Electronic structure and reactivity of PO43-, P2O74- phosphate and SO42-, S2O72- sulfate anions

机译：PO43-，P2O74-磷酸根和SO42-，S2O72-硫酸根阴离子的电子结构和反应性

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摘要

Group-theoretical analysis and molecular orbital methods were used to obtain (in analytical form) the electronic structure and reactivity of the PO43-, SO42- and P2O74-, S2O72- anions. The reactivity of the anions is dictated by the availability of lone electron pairs on the top quasidegenerate MOs in the form of linear combinations of group orbitals from atomic orbitals (AOs) of peripheral oxygen atoms for PO43-, SO42- and the central (bridging) atom for P2O74-, S2O72-. These electron pairs are responsible for the donor-acceptor interactions during complexation, clustering, and other (addition, substitution, etc.) reactions.

机译：使用组理论分析和分子轨道方法获得（以分析形式）PO43-，SO42-和P2O74-，S2O72-阴离子的电子结构和反应性。阴离子的反应性由顶部的四价生成的MO上的孤电子对的可用性决定，其形式为PO43-，SO42-和外围（桥接）的周边氧原子原子轨道（AO）的基团轨道的线性组合P2O74-，S2O72-的原子。这些电子对负责络合，聚集和其他（加成，取代等）反应期间的供体-受体相互作用。

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《Journal of structural chemistry》 |2005年第3期|共11页
作者
Zasukha VA; Shpak AP; Trachevskii VV; Urubkova EV;
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正文语种 eng
中图分类结构化学;
关键词
group-theoretical analysis and molecular orbital (MO) methods; group orbitals (GO); anions; INDIRECT 2-ELECTRON TRANSFER; CONDENSED MEDIA; TEMPERATURES; MECHANISM; SILICON; OXYGEN;

机译：组理论分析和分子轨道（MO）方法;组轨道（GO）;阴离子;间接2电子传递;浓缩介质;温度;机理;硅;氧;

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Electronic structure and reactivity of PO43-, P2O74- phosphate and SO42-, S2O72- sulfate anions

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