Abstract

A pyranopyrimidine derivative named as 10-amino-7-(2,4-diamino-6-oxidopyrimidin-1-ium-5-yl)-7H-benzo[7,8]chromeno[2,3-d]pyrimidin-9-ium-8-olate dimethylformamide acetic acid hydrate (ADCP) is synthesized by the reaction of 2-hydroxy-1-naphthaldehyde and 2,6-diaminopyrimidin-4-ol in the presence of ethanol and dimethylformamide. The synthesized compound is characterized by single crystal X-ray diffraction technique. The molecule exists as a doubly zwitterion ion and the supramolecular assembly is stabilized by N–H⋯N, N–H⋯O and O–H⋯N bonding interactions. These intermolecular interactions are further investigated and justified by Hirshfeld Surface Analysis. Void analysis is carried out in order to check the response of the crystal to an applied stress. Quantum chemical calculations are carried out at B3LYP/6-31G(d,p) electron density model for finding the interaction energies between molecular pairs.

中文翻译：

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吡喃嘧啶衍生物：合成、表征、赫什菲尔德表面分析和计算研究

摘要

吡喃嘧啶衍生物，命名为10-氨基-7-(2,4-二氨基-6-氧化嘧啶-1-ium-5-yl)-7 H-苯并[7,8]色烯基[2,3- d ]嘧啶- 9-鎓-8-油酸二甲基甲酰胺乙酸水合物（ADCP）是由2-羟基-1-萘醛和2,6-二氨基嘧啶-4-醇在乙醇和二甲基甲酰胺存在下反应合成的。通过单晶X射线衍射技术对合成的化合物进行了表征。该分子以双两性离子形式存在，超分子组装通过 N-H⋯N、N-H⋯O 和 O-H⋯N 键合相互作用稳定。这些分子间相互作用通过赫什菲尔德表面分析得到进一步研究和证明。进行空洞分析是为了检查晶体对所施加应力的响应。量子化学计算在 B3LYP/6-31G( d , p ) 电子密度模型下进行，以找出分子对之间的相互作用能。