Abstract

2,5-Lutidinium bromanilate is a molecular complex that consists of bromanilic acid and 2,5-lutidine in which hydrogen-bonding interactions occur between them, producing a charge-assisted bifurcated N–H…O hydrogen bond. Bond characteristics are determined from the experimental charge density distribution of the molecular complex using the Hansen–Coppens model. The electron density, topological properties, electrostatic potential and atomic charges of the molecule have been investigated to better understand the atomic, molecular and electronic properties in a detailed manner. The electronic nature of the significantly important charge-assisted bifurcated hydrogen bond has been analyzed with the help of topological properties.

Graphic abstract

中文翻译：

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2,5-lut酸溴化铵分叉氢键的实验验证及其电荷密度分布

摘要

2,5-溴化ut啶鎓是一种分子复合物，由溴酸和2,5-二甲基吡啶组成，它们之间发生氢键相互作用，产生电荷辅助的分叉的N–H…O氢键。结合特性是使用Hansen-Coppens模型根据分子复合物的实验电荷密度分布确定的。已经研究了分子的电子密度，拓扑性质，静电势和原子电荷，以更好地详细了解原子，分子和电子性质。借助于拓扑特性，分析了非常重要的电荷辅助分叉氢键的电子性质。

图形摘要