Intentional selection of coordination compounds with the required thermochemical properties on the basis of the cambridge bank of structural data

被引：7

作者：

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

Simonenko, E. P. ^{[1
]}

Blatov, V. A. ^{[2
]}

Sevast'yanov, V. G. ^{[1
]}

Ignatov, P. A. ^{[1
]}

Kuznetsov, N. T. ^{[1
]}

机构：

[1] Russian Acad Sci, NS Kurnakov Gen & Inorgan Chem Inst, Leninskii Pr 31, Moscow 117907, Russia

[2] Samara State Univ, Samara 443086, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 86卷 / 08期

关键词：

structural-thermochemical analysis; coordination compounds; barium complexes; thermodynamic properties; X-RAY CRYSTAL; ALKALINE-EARTH METALLOCENES; BETA-DIKETONATE COMPLEXES; CHEMICAL-VAPOR-DEPOSITION; ATOMIC LAYER DEPOSITION; THERMAL-BEHAVIOR; BARIUM PRECURSOR; STRONTIUM; VAPORIZATION; DIGLYME;

D O I：

10.1134/S0036024412080031

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A structural-thermochemical analysis of the Cambridge bank of structural data was performed according to specified number and types of intermolecular contacts. The TOPOS package and the SFERA and KONTAKT programs were used to analyze the structure of mononuclear barium molecular complexes containing completely screened barium atoms. Contacts between their molecules are formed by ligand hydrogen, carbon, and fluorine atoms only, whereas contacts of the type barium-barium or barium-any ligand atom of a neighboring molecule are absent. The enthalpies of vaporization of the selected complexes were estimated and a series of their volatility was established. The results were in agreement with the currently available experimental data.

引用

页码：1340 / 1351

页数：12

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