Metal-Involving Bifurcated Halogen Bonding C-Br•••η2(Cl-Pt)

被引：55
|
作者：
Dabranskaya, Uladzislava [1 ]
Ivanov, Daniil M. [1 ]
Novikov, Alexander S. [1 ]
Matveychuk, Yury, V [2 ]
Bokach, Nadezhda A. [1 ]
Kukushkin, Vadim Yu [1 ]
机构：
[1] St Petersburg State Univ, Inst Chem, Univ Skaya Nab 7-9, St Petersburg 199034, Russia
[2] South Ural State Univ, Res & Educ Ctr Nanotechnol, Lenin Av 76, Chelyabinsk 454080, Russia
来源：
CRYSTAL GROWTH & DESIGN | 2019年 / 19卷 / 02期
基金：
俄罗斯基础研究基金会;
关键词：
ELECTRON-DENSITY PROPERTIES; ZETA BASIS-SETS; HYDROGEN-BOND; NONCOVALENT INTERACTIONS; SOLID-STATE; QUANTITATIVE-ANALYSIS; TOPOLOGICAL ANALYSIS; ORGANIC-MOLECULES; COMPLEXES; CRYSTALS;
D O I：
10.1021/acs.cgd.8b01757
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The complexes trans-[PtCl2 (NCNR2)(2)] (R-2 = Me-2 1, Et-2 2, (CH2)(4) 3) were cocrystallized with CBr4 in CHCl3 (1 and 3) or in MeNO2 (2) forming adducts 1 center dot CHCl3 center dot CBr4, 2.2CBr(4), and 3.2CBr(4), respectively. In two out of three adducts, viz. 1 center dot CHCl3 center dot CBr4 and 2.2CBr(4), unique Br3C-Br center dot center dot center dot eta(2)(Cl-Pt) metal-involving bifurcated halogen bonding was detected, by single-crystal XRD, along with other halomethane-chloride interactions. Appropriate density functional theory calculations performed by two complementary methodologies, (i) single-point "quasi-solid state" calculations with topological analysis of the electron density distribution within the framework of Bader theory (QTAIM method) and (ii) Kohn-Sham calculations with periodic boundary conditions, confirmed the existence of the bifurcated interactions and their noncovalent nature. Estimated energies of these interactions vary from 1.1 to 4.7 kcal/mol.
引用
收藏
页码：1364 / 1376
页数：13
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