期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1160, 期 -, 页码 20-25出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2018.01.044
关键词
Flexible crystal; Stimuli responsive material; Cocrystal; Pharmaceutical
资金
- DST-SERB-ECR [ECR/2016/000331]
- NIT Meghalaya start up grant
Recent findings of plastically bendable molecular crystals led to the realization that design based strategies are required for these materials to be useful in real life application. We have coincidentally discovered plastically bendable crystals of a drug molecule probenecid. Based on the structural features of its crystals at room temperature, we hypothesized that introduction of a molecular spacer between two hydrogen bonded molecules of probenecid, by replacing the carboxylic acid homodimer with similar dimeric hydrogen bonding synthon, would not disturb the layered molecular packing of probenecid. As a consequence, the new multi-component crystal would retain flexibility similar to the original probenecid crystals. Herein we have attempted to prove this hypothesis and we were successful in the case of probenecid: 4,4'-bipyridine cocrystal. As designed, in the crystal structure 4,4'-bypyridine molecule acted as spacer and connected two probenecid molecules resulting in the retention of the slip planes which are necessary for a molecular crystal to be plastically bendable. DFT computational calculations were carried out to account for the hydrogen bonding synthons between probenecid and the coformers under study. (C) 2018 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据