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
Literature Information
Sehrish Akram, Arshad Mehmood, Sajida Noureen, Maqsood Ahmed
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).
Recommended Journals
Related Literature
Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model
Ross H. McKenzie
DOI: 10.1039/C5CP02237A
Comparing the catalytic strategy of ATP hydrolysis in biomolecular motors
Stefan Fischer
DOI: 10.1039/C6CP01364C
Facile synthesis of S, N co-doped carbon dots and investigation of their photoluminescence properties
Yue Zhang, Junhui He
DOI: 10.1039/C5CP03498A
Formic acid oxidation on platinum: a simple mechanistic study
Kathleen A. Schwarz, Ravishankar Sundararaman, Thomas P. Moffat, Thomas C. Allison
DOI: 10.1039/C5CP03045E
Possible interstellar formation of glycine through a concerted mechanism: a computational study on the reaction of CH2NH, CO2 and H2
Zanele P. Nhlabatsi, Priya Bhasi, Sanyasi Sitha
DOI: 10.1039/C5CP07124K
Triple decker sandwiches and related compounds of the first row transition metals with cyclopentadienyl and hexafluorobenzene rings: remarkable effects of fluorine substitution
Shida Gong, Qiong Luo, Xiangfei Feng, Qian-shu Li, Yaoming Xie, Henry F. Schaefer III
DOI: 10.1039/C5CP01648G
Thermodynamic properties of neutral and charged oxygen vacancies in BaZrO3 based on first principles phonon calculations
Tor S. Bjørheim, Marco Arrigoni, Denis Gryaznov, Joachim Maier
DOI: 10.1039/C5CP02529J
Incorporation of Zn2+ ions into BaTiO3:Er3+/Yb3+ nanophosphor: an effective way to enhance upconversion, defect luminescence and temperature sensing
Tristan Koppe, Tanusree Mondal, Christoph Brüsewitz, Kaushal Kumar, Vineet Kumar Rai, Hans Hofsäss, Ulrich Vetter
DOI: 10.1039/C5CP01874A
Hydrogen-doping induced reduction in the phase transition temperature of VO2: a first-principles study
Yuanyuan Cui, Lanli Chen, Yanfeng Gao
DOI: 10.1039/C5CP03267A
You might also like
What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?
Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...
How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?
Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...
How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?
Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...
What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?
When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...
What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?
Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...
Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?
Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...
How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?
Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...
What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?
1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...
Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?
There are alternative reagents and compounds that can be used in the synthesis o...
What is Tungsten(IV) oxide (CAS: 12036-22-5)?
Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...
Source Journal
CrystEngComm

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.














