...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Enhancing Effects of Electron-Withdrawing Groups and Metallic Ions on Halogen Bonding in the YC_6F_4X···C_2H_8N_2 (X = Cl, Br, I; Y = F, CN, NO_2, LiNC~+, NaNC~+) Complex
【24h】

Enhancing Effects of Electron-Withdrawing Groups and Metallic Ions on Halogen Bonding in the YC_6F_4X···C_2H_8N_2 (X = Cl, Br, I; Y = F, CN, NO_2, LiNC~+, NaNC~+) Complex

机译：YC_6F_4X···C_2H_8N_2（X = Cl，Br，I; Y = F，CN，NO_2，LiNC〜+，NaNC〜+）配合物中吸电子基团和金属离子对卤素键的增强作用

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Halogen-bonding interactions are highly directional intermolecular interactions that are often important in crystal engineering. In this work, the second-order M?ller?Plesset perturbation theory (MP2) calculations and the quantum theory of “atoms in molecules” (QTAIM) and noncovalent interaction (NCI) studies were carried out on a series of X···N halogen bonds between substituted haloperfluoroarenes C_6F_4XY (X = Cl, Br, I; Y = F, CN, NO_2) as bond donors and 1,2-diaminoethane as bond acceptor. Our research supports earlier work that electron-withdrawing substituents produce an enhancement effect on the size of the σ-hole and the maximum positive electrostatic potentials (VS,max), which further strengthens the halogen bonding. The metallic ion M~+ (M~+ = Li~+, Na~+) has the ability to enhance the size of both the σ-hole and V_(S,max) value with the formation of [MNCC_6F_4X]~+, resulting in more electronic charge transfer away from the halogen atom X and an increase in the strength of the halogen bond. It is found that the values of V_(S,max) at the σ-holes are linear in relation to the halogen-bonded interaction energies and the halogen-bonding interaction distance, indicating that the electrostatic interaction plays a key role in the halogen-bonding interactions. The values of V_(S,max) at the σ-holes are also linear in relation to the electron density ρb, its Laplacian ?~2ρ_b, and ?G_b/V_b of XB, indicating that the topological properties (ρ_b, ?~2ρ_b) and energy properties (G_b, V_b) at the BCPs are correlated with the electrostatic potentials.
机译：卤素键相互作用是高度定向的分子间相互作用，在晶体工程中通常很重要。在这项工作中，对一系列X···进行了二阶M？ller？Plesset微扰理论（MP2）计算以及“分子中原子”的量子理论（QTAIM）和非共价相互作用（NCI）研究。取代的卤代氟芳烃C_6F_4XY（X = Cl，Br，I; Y = F，CN，NO_2）之间的N卤素键作为键供体，1,2-二氨基乙烷作为键受体。我们的研究支持较早的工作，即吸电子取代基对σ孔的大小和最大正静电势（VS，max）产生增强作用，从而进一步增强了卤素键。金属离子M〜+（M〜+ = Li〜+，Na〜+）具有形成[MNCC_6F_4X]〜+的能力，从而可以提高σ孔的大小和V_（S，max）值，导致更多的电子电荷从卤素原子X转移出去，并增强了卤素键的强度。发现在σ孔处的V_（S，max）值与卤素键合的相互作用能和卤素键合的相互作用距离呈线性关系，表明静电相互作用在卤素键中起关键作用。键相互作用。 σ孔处的V_（S，max）的值也与电子密度ρb，其拉普拉斯算子~~2ρ_b和XB的？G_b / V_b呈线性关系，表明拓扑性质（ρ_b，？〜2ρ_b ）和BCP处的能量属性（G_b，V_b）与静电势相关。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号