In the pursuit of a ‘disappearing’ anhydrous phase of the antipyrine–dipicolinic acid (ANT–DPA) co-crystal: explained through relative stability and charge density analyses

文献信息

发布日期 2023-10-31
DOI 10.1039/D3CE00591G
影响因子 3.545
作者

Sehrish Akram, Arshad Mehmood, Sajida Noureen, Maqsood Ahmed



摘要

The relative stability and growth of the two new cocrystal forms of antipyrine–dipicolinic acid, one of which is the ‘disappearing’ one, were systematically examined. The Cambridge Structural Database was extensively mined to find the hydrogen bonding motifs amenable to crystal engineering. The cocrystallization trials resulted in two cocrystal phases in the same vial. The hydrated phase (ANT–DPA-w) is predominant, stable and easily reproducible, while the anhydrous phase (ANT–DPA) is the ‘disappearing’ one which could only be reproduced under anhydrous conditions. The stability of both the cocrystals was examined within the framework of symmetry-adapted perturbation theory (SAPT), non-covalent interactions (NCIs), detailed topological analysis of the electron density and binding energy analyses which provide useful insight into the role of water molecules in the stability of the structure. A thermogravimetric analysis (TGA) was used to identify the dehydration temperature. In light of the above information, the anhydrous phase (ANT–DPA) was regained via melting and re-crystallization by providing an anhydrous environment to the hydrated phase (ANT–DPA-w).

来源期刊

CrystEngComm

CrystEngComm
CiteScore: 5.5
自引率: 7.7%
年发文量: 643

CrystEngComm is the forum for the design and understanding of crystalline materials. We welcome studies on the investigation of molecular behaviour within crystals, control of nucleation and crystal growth, engineering of crystal structures, and construction of crystalline materials with tuneable properties and functions. We publish hypothesis-driven research into… how crystal design affects thermodynamics, phase transitional behaviours, polymorphism, morphology control, solid state reactivity (crystal-crystal solution-crystal, and gas-crystal reactions), optoelectronics, ferroelectric materials, non-linear optics, molecular and bulk magnetism, conductivity and quantum computing, catalysis, absorption and desorption, and mechanical properties. Using Techniques and methods including… Single crystal and powder X-ray, electron, and neutron diffraction, solid-state spectroscopy, spectrometry, and microscopy, modelling and data mining, and empirical, semi-empirical and ab-initio theoretical evaluations. On crystalline and solid-state materials. We particularly welcome work on MOFs, coordination polymers, nanocrystals, host-guest and multi-component molecular materials. We also accept work on peptides and liquid crystals. All papers should involve the use or development of a design or optimisation strategy. Routine structural reports or crystal morphology descriptions, even when combined with an analysis of properties or potential applications, are generally considered to be outside the scope of the journal and are unlikely to be accepted.

推荐供应商

中国安徽黄山市嘉徽医药化工有限责任
美国尼罗公司
德国GENSORIC GMBH
中国云南氟业
中国常州凯康生物科技有限公司
德国SL塑料technik GmbH
德国层析-祖贝霍尔·特洛特
墨西哥Alquim Especialidades Químicas,SA de C.V.
中国德州佳泰化工科技有限公司
中国四川省申联生物科技有限责任公司
免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 [email protected] 联系我们。我们将及时核实并处理您的问题。