In: Tetrahedron, 2018, vol. 74, no. 1, p. 28–41
The influence of a N heteroatom on the ring conformations of six- and seven- membered aliphatic rings in six new C(O)NHP(O)-based phosphoric triamide structures (analysed by X-ray crystallography) is investigated. Additionally the influence of steric and crystal packing effects is also studied by the analysis of Hirshfeld surfaces. The results are compared to analogous structures with three-...
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In: Tetrahedron, 2010, vol. 66, no. 24, p. 4292-4297
A new sensing molecule containing aza-15-crown-5 as a receptor and 4- (phenyldiazenyl)naphthalen-1-ol as a signal converter has been synthesized. In the free ligand, the hydrogen bonding between the tautomeric OH group and the nitrogen atom from the macrocycle fully shifts the tautomeric equilibrium towards the enol form. The complexation reverses the equilibrium as a result of the strong...
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In: RSC Advances, 2013, vol. 3, no. 47, p. 25410–25416
In a previous communication, we demonstrated a conceptual idea for a tautomeric switching system based on implementation of a flexible piperidine unit in 4- (phenyldiazenyl)naphthalen-1-ol (1). The results showed that a directed shift in the position of the tautomeric equilibrium can be achieved through protonation/deprotonation in a number of solvents. However, the effect of the counter ion...
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In: ChemPhysChem, 2015, vol. 16, no. 3, p. 649–657
A series of new tautomeric azonaphthols are synthesized and the possibilities for molecular switching are investigated using molecular spectroscopy, X-ray analysis and density functional theory quantum chemical calculations. Two opposite effects that influence switching are studied: attaching a piperidine sidearm, and adding substituents to the phenyl ring. On the one hand, the attached...
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In: Dyes and Pigments, 2012, vol. 92, no. 1, p. 714–723
The reliability in the description of the tautomerism of 1-phenylazo-4-naphthol by using of HF and MP2 ab initio levels of theory and DFT methods with variety of pure GGA (OLYP), hybrid (B3LYP and B3PW91), long range corrected (LC-BLYP) and double-hybrid (B2PLYP and mPW2PLYP) functionals with large number of basis sets was estimated. In this evaluation three criteria were used: reproduction...
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In: Angewandte Chemie International Edition, 2013, vol. 52, no. 17, p. 4682–4685
Single-crystal to single-crystal transformations are possible by ion-exchange and transport reactions through supramolecular channels that are composed of crown ether molecules and use trihalide ions as scaffolds. Kinetic measurements of ion transport at different temperatures provide activation energy data and show that a very fast.
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In: Journal of Nanobiotechnology, 2017, vol. 15, p. 58
LiCoO₂ is one of the most used cathode materials in Li-ion batteries. Its conventional synthesis requires high temperature (>800 °C) and long heating time (>24 h) to obtain the micronscale rhombohedral layered high-temperature phase of LiCoO₂ (HT-LCO). Nanoscale HT-LCO is of interest to improve the battery performance as the lithium (Li⁺) ion pathway is expected to be shorter in...
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In: RSC Advances, 2013, vol. 3, no. 38, p. 16905–16931
This review on polymorphism is a personal, non-comprehensive view on the field of polymorphism – a term which is often misused. Indeed, the discussion about polymorphism and related terms is still ongoing in the area of crystal engineering. This is why we felt it timely to look into the historical development of its definition and to delimit it. A short introduction to thermodynamic aspects...
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In: Chemical Communications, 2017, vol. 53, no. 45, p. 6105–6108
Using model peptides, each of the nine MX2H or HXnM (n = 1, 2) motifs of the silver resistance protein SilE has been shown to coordinate to one Ag+ ion by its histidine and methionine residues with Kd in the μM range. This suggests an Ag+ buffering role for SilE in the case of high Ag+ overload.
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In: CrystEngComm, 2017, vol. 19, no. 34, p. 5106–5113
Luminescence between green and blue was observed in the solid state for the free ligand L (anthracene-9,10-diylbis(methylene) dinicotinate) and five different Ag-L coordination polymers upon excitation at 344 nm. Depending on the packing of the anthracene moieties due to coordinating anions and the presence or absence of solvent molecules, the emission maximum is shifted.
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