A semiempirical approach toward the origin of f-element binding selectivity of pyridine-2,6-diylbis(diphenylphosphine oxide)

被引：1

作者：

Mladentsev, Dmitrii Yu ^{[1
]}

Zakirova, Gladis G. ^{[1
]}

Zakirova, Zolfira Kh ^{[2
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia

[2] Kazan State Power Engn Univ, Kazan 420066, Russia

来源：

MENDELEEV COMMUNICATIONS | 2020年 / 30卷 / 05期

基金：

俄罗斯基础研究基金会;

关键词：

phosphine oxide; lanthanides; PM6; Sparkle; complexation; COORDINATION POLYMERS; COMPLEXES; LIGANDS;

D O I：

10.1016/j.mencom.2020.09.011

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The geometries of a series of lanthanide complexes with phosphine oxide-type ligands (either mono- or polydentate) were optimized using the PM6/Sparkle semiempirical computational approach. The activation barriers of coordination reactions (i.e. the conversion of a complex with k1-bound ligand into a complex with multiply bound one) were estimated. The kappa(2)-chelate formation with a pyridine-2,6-diylbis(diphenylphosphine oxide) ligand is favorable only for a few largest lanthanides, while kappa(1)-coordination is the most probable case for the smaller ones.

引用

页码：586 / 588

页数：3

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