STUDY OF INTRAMOLECULAR INTERACTIONS IN THE POLYOXOVANADATE CLUSTER [(SO4) ⊂ V16O42]6-

被引：0

作者：

Rumyantsev, R. V. ^{[1
]}

Zabrodina, G. S. ^{[1
]}

Katkova, M. A. ^{[1
]}

Ketkov, S. Yu. ^{[1
]}

Fukin, G. K. ^{[1
]}

机构：

[1] Russian Acad Sci, Razuvaev Inst Organometall Chem, Nizhnii Novgorod, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2023年 / 64卷 / 07期

基金：

俄罗斯科学基金会;

关键词：

polyoxovanadate; cluster; single crystal XRD; DFT; electron density; QTAIM; BOND-VALENCE PARAMETERS; CRYSTAL-STRUCTURE; HYDROGEN; ATOMS;

D O I：

10.1134/S0022476623070144

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Polyoxovanadate cluster [V16O42](4-) is obtained by the interaction of VOSO4, salicylhydroxamic acid, and DMF. The structure of the complex is confirmed by the single crystal X-ray diffraction analysis. The [(SO4) subset of V16O42](6-) anion is calculated by DFT. The charge distribution and interaction energies of this system are considered. For the first time it is shown that apart expected V center dot center dot center dot O contacts there are numerous intramolecular attractive O center dot center dot center dot O interactions stabilizing the multiply charged anion. The total interaction energy between the sulfate ion and the [V16O42](4-) cluster is 98 kcal/mol.

引用

页码：1305 / 1313

页数：9

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