VIBRATIONAL STRUCTURE OF METHACRYLATES EUROPIUM(III) AND LANTHANUM(III): DFT AND IR SPECTROSCOPY STUDY

被引：3

作者：

Kurbatov, I. A. ^{[1
]}

Kharchenko, V., I ^{[2
]}

Mirochnik, A. G. ^{[2
]}

Petrochenkova, N., V ^{[2
]}

Zhikhareva, P. A. ^{[2
]}

Vovna, V., I ^{[1
]}

机构：

[1] Far Eastern Fed Univ, Vladivostok, Russia

[2] Russian Acad Sci, Far East Branch, Inst Chem, Vladivostok, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2018年 / 59卷 / 02期

关键词：

europium(III) methacrylate; lanthanum(III) methacrylate; binuclear complex; density functional theory; quantum chemistry; IR spectra; ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE; UNSATURATED-ACIDS; LUMINESCENCE; COMPLEXES;

D O I：

10.1134/S0022476618020105

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

DFT-D3/PBE0 and IR spectroscopy are employed to study the vibrational structure of europium(III) and lanthanum(III) methacrylates Ln(Macr)(3) (Ln = Eu, La; Macr is the methacrylate anion, CH2CH(CH3)COO-). The calculated geometric and vibrational characteristics are consistent with the experimental data. By means of the calculation of the Eu-2(Macr)(6)center dot(H2O)(4) complex the experimental IR spectrum is interpreted. The effect of isomorphic lanthanum substitution for the europium ion in the Eu-2(Macr)(6)center dot(H2O)(4) complex is studied theoretically. A mechanism is proposed for the effect of the vibrational structure on the optical properties (at the isomorphic replacement of the europium ion and temperature elevation).

引用

页码：328 / 334

页数：7

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