Beyond Charge Density Matching: The Role of C–H···O Interactions in the Formation of Templated Vanadium Tellurites

Differences in the [V2Te2O10]n2n– layer topologies in [C6H16N2][V2Te2O10] and [C5H14N2][V2Te2O10] are the result of deviations in the C–H···O hydrogen-bonding networks. Stronger influences, such as reagent concentrations and charge density matching, were minimized through the use of both nearly identical reaction gels and 2,5-dimethylpiperazine and 2-methylpiperaine, which have very similar charge densities. Reactant concentration and charge density matching effects were quantified using composition space analyses, molecular and geometric decomposition surface areas, and Iterative Hirshfeld partial atomic charges.

在[C₆H₁₆N₂][V₂Te₂O₁₀]与[C₅H₁₄N₂][V₂Te₂O₁₀]体系中，[V₂Te₂O₁₀]ₙ²ⁿ⁻层的拓扑结构差异，源于C–H···O氢键网络的偏差。诸如试剂浓度、电荷密度匹配这类较强的影响因素，通过采用近乎一致的反应凝胶，以及电荷密度极为相似的2,5-二甲基哌嗪和2-甲基哌嗪，将其干扰降至最低。本研究借助组成空间分析、分子与几何分解表面积以及迭代赫尔施费尔德部分原子电荷（Iterative Hirshfeld partial atomic charges），对反应物浓度与电荷密度匹配效应进行了定量表征。