Synthesis and study of C-substituted methylthio derivatives of cobalt bis(dicarbollide)

被引：8

作者：

Stogniy, Marina Yu ^{[1
]}

Kazheva, Olga N. ^{[2
]}

Chudak, Denis M. ^{[3
]}

Shilov, Gennady, V ^{[2
]}

Filippov, Oleg A. ^{[1
]}

Sivaev, Igor B. ^{[1
]}

Kravchenko, Andrey, V ^{[3
]}

Starodub, Vladimir A. ^{[4
]}

Buravov, Lev, I ^{[2
]}

Bregadze, Vladimir, I ^{[1
]}

Dyachenko, Oleg A. ^{[2
]}

机构：

[1] Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpds, 28 Vavilov Str, Moscow 119991, Russia

[2] Russian Acad Sci, Inst Problems Chem Phys, 1 Semenov Av, Chernogolovka 142432, Moscow Region, Russia

[3] Kharkov Natl Univ, 4 Svoboda Sq, UA-61077 Kharkiv, Ukraine

[4] Jan Kochanowski Univ, Inst Chem, 15G Swietokryska Str, PL-25406 Kielce, Poland

来源：

RSC ADVANCES | 2020年 / 10卷 / 05期

基金：

俄罗斯科学基金会;

关键词：

CORRELATED MOLECULAR CALCULATIONS; RADICAL-CATION SALTS; GAUSSIAN-BASIS SETS; TRANSITION-METALS; METALLACARBORANE; COMPLEXES; ENERGY; APPROXIMATION; FRAMEWORK; BORON;

D O I：

10.1039/c9ra08551c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The C-methylthio derivatives of cobalt bis(dicarbollide) were synthesized by reaction of anhydrous CoCl2 with nido-carborane [7-MeS-7,8-C2B9H11](-) and isolated as a mixture of rac-[1,1'-(MeS)(2)-3,3'-Co(1,2-C2B9H10)(2)](-) and meso-[1,2'-(MeS)(2)-3,3'-Co(1,2-C2B9H10)(2)](-) isomers. The structures of both isomers were studied using DFT quantum chemical calculations. The most preferable geometry of rotamers and the stabilization energy of C-methylthio derivatives of cobalt bis(dicarbolide) were calculated. The (BEDT-TTF)[1,1'-(MeS)(2)-3,3'-Co(1,2-C2B9H10)(2)] salt was prepared and its structure was determined by single crystal X-ray diffraction. The cisoid conformation of the rac-[1,1'-(MeS)(2)-3,3'-Co(1,2-C2B9H10)(2)](-) anion is stabilized by short intramolecular CHS hydrogen and BHS chalcogen bonds between the dicarbollide ligands, that is in good agreement with the data of quantum chemical calculations.

引用

页码：2887 / 2896

页数：10

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