Short hydrogen bonds in a new salt of pyromellitic acid: An experimental charge density investigation

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• 作者：Leonardo H.R. Dos Santos ^{leonardohrs@ufmg.br} ; Bernardo L. Rodrigues ^{bernardo@qui.ufmg.br} ; Ynara M. Idemori ^{ynara@ufmg.br} ; Nelson G. Fernandes ; ^{ngfernandes@ufmg.br}
• 关键词：Short hydrogen bonds ; Experimental charge density ; Topological analysis ; Pyromellitic acid
• 刊名：Journal of Molecular Structure
• 出版年：2012
• 期刊代码：62_00222860
• 类别：ch
• 出版时间：25 April, 2012
• 卷：1014
• 期：Complete
• 页码：102-109
• 文件大小：1041 K

摘要

An analysis of intra- and intermolecular short hydrogen bonds in a new salt of nicotinic acid (3-pyridinecarboxylic acid), Nic, and pyromellitic acid (1,2,4,5-benzenetetracarboxylic acid), H₄Pm, with formula (HNic)₂(H₂Pm), 1, has been carried out by single-crystal X-ray diffraction method at 120 K. The experimental charge density has been performed using multipolar functions and analyzed by Quantum Theory of Atoms in Molecules, which gave evidence for the partly covalent character of those interactions.