Role of CHF_2-and CF_3?Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH_3/CHF_2/CF_3?Substituted Benzene

Klaus Merz; Mathies V. Evers; Felix Uhl; Roman I. Zubatyuk; Oleg V. Shishkin

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Role of CHF_2-and CF_3?Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH_3/CHF_2/CF_3?Substituted Benzene

机译：CHF_2和CF_3？取代基在固态分子排列中的作用：CH_3 / CHF_2 / CF_3？取代苯的实验和理论晶体结构分析

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The influence of CH_3/CHF_2/CF_3-exchange on the molecular arrangement in the solid state of the low melting compounds α-toluene 1, (difluoromethyl)benzene 2, and (trifluoromethyl)benzene 3 was investigated by crystal structure determinations and theoretical calculations. The compounds were crystallized by in situ crystallization directly on the diffractometer and analyzed by X-ray diffraction. The crystal packing motifs were also analyzed based on ab initio quantumchemical calculations of the intermolecular interaction energy, using the B97-D3/def2-TZVP method.

机译：通过晶体结构测定和理论计算，研究了CH_3 / CHF_2 / CF_3-交换对低熔点化合物α-甲苯1，（二氟甲基）苯2和（三氟甲基）苯3的固态分子排列的影响。通过直接在衍射仪上原位结晶使化合物结晶，并通过X射线衍射进行分析。还使用B97-D3 / def2-TZVP方法，基于分子间相互作用能的从头算量子化学计算，分析了晶体堆积基序。

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《Crystal growth & design》 |2014年第6期|共7页
作者
Klaus Merz; Mathies V. Evers; Felix Uhl; Roman I. Zubatyuk; Oleg V. Shishkin;
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原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词
determinations; calculations; exchange;

机译：确定;计算;交换;

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1. Role of CHF_2-and CF_3?Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH_3/CHF_2/CF_3?Substituted Benzene [J] . Klaus Merz, Mathies V. Evers, Felix Uhl, Crystal growth & design . 2014,第6期

机译：CHF_2和CF_3？取代基在固态分子排列中的作用：CH_3 / CHF_2 / CF_3？取代苯的实验和理论晶体结构分析
2. Synthesis and X-ray crystal structure of PhC(CF_3)(OH)CONEt_2,PhC(CF_3)(OH)CONCH_2CH_2OCH_2CH_2 and CH_3C(CF_3)(OH)CON[CH_2CH(CH_3)_2]_2 [J] . Singh Rajendra p., Vij Ashwani Journal of Fluorine Chemistry . 1999,第0期

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3. Theoretical Study of the Effects of Phosphane Substituents on the Bonding Properties of Acetylene with Ni(PR_3)_2 (R = H,CH_3,F,CF_3,C_6H_5) [J] . Manuel Piacenza, Julia Rakow, Isabella Hyla-Kryspin, European journal of inorganic chemistry . 2006,第1期

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7. Solid State Solution Behavior of Triorganotin (IV) Derivatives Containing the2,4,6-Tris-(Triflu oromethyl)Benzene 1,4-Bis(Perfluoroisopropoxy) Tetrafluorobenzene Ligands: Crystal Molecular Structures of 2,4,6-(CF3)3C6H2Sn(C6H5)3 and 1,4-(CH3)SnOC(CF)32C6F [R] . Vij, A., Kirchmeier, R. L., Willett, R. D., 1994

机译：含有2,4,6-三 - （三氟甲基）苯1,4-双（全氟异丙氧基）四氟苯配体的三有机锡（Ⅳ）衍生物的固态溶液行为：2,4,6-（CF3）3C6H2sn的晶体分子结构（ C 6 H 5）3和1,4-（CH 3）snOC（CF）32C6F

Role of CHF_2-and CF_3?Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH_3/CHF_2/CF_3?Substituted Benzene

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