Structures and properties in different media of N,N-(diethylcarbamothioyl)furan-2-carboxamide: A ionophore for sensor membranes

Aggregation of a Zn(II)-salen complex: Theoretical study of structure and spectra

“…Starting from this model, Molecular Dynamic (MD) simulations were run with a 1 fs time step under NVT conditions at 300 K by using the Berendsen thermostat with a decay constant of 1 ps. The protocol adopted [19][20][21] consists of 3000 iterations of geometry optimization with CVFF parametrization [22], followed by 500 ns MD simulation. During the last 100 ns 10 structures were randomly sampled and then fully optimized by means of DFT method.…”

Polymeric membranes conditioning for sensors applications: mechanism and influence on analytes detection

“…This is our case: a network formed by the inert polymer matrix-PVC in our case-binds several (partially) [7] negatively charged F3DET molecules which actually exclude the permeation of any anion present in solution, thus allowing, on the other hand, the interaction with cations. In such a case, the well-known Nernst equation describes correctly the potential difference on the two sides of the membranes.…”

“…Their shape was in agreement with the crystal habit described for the F3DET single crystal. [7] This is an evidence of the thiourea presence on the membrane surface, stuck on it, as a Please note that the average pore size increases 10 3 times passing from a spin-coated to a casted membrane, as highlighted by the different measurement units associated consequence of the plasticizer (TBP), whose main duty is avoiding the membrane ingredients leaking in the solution to be measured. Moreover, the high magnification of the FESEM image of the non-activated membrane (Fig.…”

“…3, we report the diffraction patterns of the non-activated and activated membrane, as compared with the corresponding powder diffraction pattern of the ionophore molecule alone. A detailed X-ray study of the single crystal, as well as a comparison of the single crystal results with the X-ray powder diffraction, was already performed [7,8]. The abovementioned diffraction patterns evidenced, at a glance, the disorder evolution while passing from the ionophore powder alone (in black) to the non-activated (in red) to the activated membrane (in blue), respectively.…”

“…All these sensors need a so-called conditioning-or activation-procedure, consisting of their previous contact with the sample to be checked as to get them ready to operate. In previous works [7,8], we made a first basic approach to describe the interaction mechanism of the ionophore with ions. This is what we call the molecular approach as it shed light, at the atomic level, over the interaction between the ionophore and the ions present in the sample to be measured.…”