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首页> 外文期刊>Crystal growth & design >Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area
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Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area

机译：在一些 O> -dialkoxybenenene衍生物中产生高氢键受体区域的短分子内O;

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摘要

Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of o -dialkoxybenzene derivatives, compounds containing two ether oxygen acceptors in ortho positions of benzene ring. It has been shown that in more than 90% of cases, the fragment has predictable geometrical characteristics where the two ether oxygens form short interatomic O···O contact (2.57 ? in average), while O-substitutents take trans position, both approximately coplanar with the benzene ring. Such arrangement of oxygen acceptors produces a large and uniform area of the negative electrostatic potential suitable for multiple hydrogen bonding. The acceptor abilities of the O···O system have been investigated by the statistical CSD analysis. The ab initio estimation of the interaction energy in the dimer of o -dimethoxybenzene (DMB) and H_(2)O, employed as a model system, is achieved via high-level electron correlation CCSD(T) calculation with the complete basis set extrapolation. The interaction energy is estimated to be ?6.5 kcal/mol. The results indicate the existence of a very flat potential energy surface in the region between methoxy oxygens and that DMB–water is a highly flexible system. The structural role of the O···O acceptor system is particularly interesting considering its ability to form multiple hydrogen bonding.
机译：从剑桥结构数据库（CSD）中提取的数据的统计分析已被用于研究O-二烷基苯苯苯衍生物的晶体结构性质，含有苯环邻位的两种醚氧对受的化合物。已经表明，在超过90％的情况下，片段具有可预测的几何特征，其中两个乙醚氧式短的内部o;o·act acth（2.57？平均），而O-assemittent在大约与苯环共面。这种氧气受体的布置产生适合于多个氢键的负静电电位的大而均匀的区域。统计CSD分析已经调查了O ... o系统的受体能力。使用作为模型系统的O-二甲氧基苯苯（DMB）和H_（2）o二聚体中相互作用能的AB初始估计通过完全基础设定外推，通过高水平电子相关CCSD（T）计算来实现。估计相互作用能量为6.5千卡/摩尔。结果表明，在甲氧基氧基之间的区域中存在非常平坦的电位能表面，并且DMB-水是一种高度柔韧的系统。考虑到其形成多种氢键能力的能力，O··················特别有趣。

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  • 来源
    《Crystal growth & design》 |2018年第3期|共12页
  • 作者

    Goran A. Bogdanovi?; Bojana D. Ostoji?; Sladjana B. Novakovi?;

  • 作者单位

    VIN?A Institute of Nuclear Sciences University of Belgrade PO Box 522 11001 Belgrade Serbia;

    Center of Excellence in Environmental Chemistry and Engineering Institute for Chemistry Technology and Metallurgy University of Belgrade Njego?eva 12 Belgrade 11158 Serbia;

    VIN?A Institute of Nuclear Sciences University of Belgrade PO Box 522 11001 Belgrade Serbia;

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  • 正文语种 eng
  • 中图分类 晶体学;
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