三（五氟苯基）-2-吡啶乙基锗：合成、鉴定和量子化学计算

IF 0.7 4区化学 Q4 CHEMISTRY, PHYSICAL Russian Journal of Physical Chemistry A Pub Date : 2024-09-11 DOI:10.1134/s0036024424701449

O. G. Zamyshlyaeva, R. V. Rumyantsev, G. K. Fukin, L. S. Medvedeva, S. S. Sologubov, A. V. Markin

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引用次数: 0

摘要

摘要通过氢化锗化反应获得了新化合物--三(五氟苯基)-2-吡啶乙基锗。通过红外光谱、核磁共振光谱和 X 射线衍射分析确认了其结构。热物理性质是通过 DSC 和 TGA 测定的。发现了三(五氟苯基)-2-吡啶乙基锗烷的两种多晶形态（三linic 和 monoclinic）。结果表明，三斜晶型比单斜晶型更具能量优势。理论和实验研究了三(五氟苯基)-2-吡啶乙基锗烷电子密度的拓扑结构。发现了分子内 Ge(1)-N(1) 接触，并根据电子密度的拓扑结构估算了其能量。

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Tris(Pentafluorophenyl)-2-Pyridilethylgermane: Synthesis, Identification, and Quantum Chemical Calculations

Abstract

Hydrogermylation is used to obtain new compound, tris(pentafluorophenyl)-2-pyridylethylgermane. The structure is confirmed via IR and NMR spectroscopy, and X-ray diffraction analysis. Thermophysical properties are determined using DSC and TGA. Two polymorphic modifications (triclinic and monoclinic) of tris(pentafluorophenyl)-2-pyridylethylgermane are discovered. It is shown that the triclinic modification is more energetically advantageous than monoclinic modification. The topology of the electron density of tris(pentafluorophenyl)-2-pyridylethylgermane is studied theoretically and experimentally. an intramolecular Ge(1)-N(1) contact is discovered and its energy is estimated from the topology of electron density.

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来源期刊

Russian Journal of Physical Chemistry A 化学-物理化学

CiteScore

1.20

自引率

14.30%

发文量

376

审稿时长

5.1 months

期刊介绍： Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world. Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.