Structure and properties of phenol-ammonia compounds

In previous work carried out on HRPD (RB1920009) I made a preliminary characterisation of four new compounds in the binary system phenol-ammonia, including one that exists in two distinct modifications. The structure of one of these, phenol mono-ammoniate, was determined from the powder data. The remaining phases were indexed and space-groups assigned, but the structures could not be determined. With improved knowledge of the phases that exist in this system, and with a new CCR centre stick that allows us to reduce the effects of preferred orientation, my aim is to collect new data from the phenol ammoniates in order to complete the task of structure solution. DFT work on the solved mono-ammoniate structure already reveals a propensity for proton transfer at low pressures, and it is hoped that the more ammonia-rich compounds will exhibit this characteristic perhaps at ambient pressure.

在HRPD（RB1920009）的前期研究中，我对苯酚-氨二元体系中的四种新化合物进行了初步表征，其中一种存在两种不同变体。其中苯酚单氨合物的结构通过粉末数据得以确定，其余物相已完成指标化并指定空间群，但结构尚未解析。随着对该体系物相认知的深化，以及借助可降低择优取向影响的新型CCR中心棒，我的目标是采集苯酚氨合物的新数据，以完成结构解析任务。针对已解析的单氨合物结构开展的DFT（Density Functional Theory）研究显示其在低压下具有质子转移倾向，期望富氨化合物在常压下也能表现出这一特性。