Search results for "init"

Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces.

2021

The recent pandemic triggered numerous societal efforts aimed to control and limit the spread of SARS-CoV-2. One of these aspects is related on how the virion interacts with inanimate surfaces, which might be the source of secondary infection. Although recent works address the adsorption of the spike protein on surfaces, there is no information concerning the long-range interactions between spike and surfaces, experimented by the virion when is dispersed in the droplet before its possible adsorption. Some descriptors, namely the interaction potentials per single protein and global potentials, were calculated in this work. These descriptors, evaluated for the closed and open states of the sp…

Theoretical and Spectroscopic Studies On Imino-carbon Palladated Pyridine-2-carbaldimines

1987

Abstract Ab initio LCAO-MO-SCF calculations on the model compounds C 5 H 4 N-2-C(R 1 )=NH [R 1 = H ( 2c ) and R 1 = trans -PdCl(PH 3 ) 2 ( 4c )] indicate that the E - trans conformation is favored over the E - cis one by 16.9 kJ mol −1 for 2c and by 25.0 kJ mol −1 for 4c . One of the factors which stabilizes the E-trans arrangement for 4c is a weak bonding interaction between the palladium center and the pyridine nitrogen. On going from 2c to 4c a slight charge enrichment on the pyridine carbons and a more pronounced one on the nitrogen atoms is computed, whereas the charge density of the imino carbon atom is decreased. In 4c no π contribution to the PdC bond is observed. Protonation of th…

Photovoltaic effect in bulk heterojunction system with glass forming indandione derivative DMABI-6Ph

2018

The aim of the work is to evaluate possible use of 2-[[4-(bis(2-trityloxyethyl)amino)phenyl]methylene]indane-1,3-dione (DMABI-6Ph) as light absorbing material for solar cells. DMABI-6Ph is a perspective material due to its good photoelectrical, thermal and chemical properties. The main advantage of DMABI-6Ph is its ability to form amorphous films by wet-casting methods thus allowing using the compound in organic solar cells made from solution. For now most popular materials for solution processable solar cells are polymer P3HT and fullerene derivative PCBM, but lot of investigations are in the field of new low molecular weight materials to replace the polymer. Photoelectrical measurements w…

Iodonium complexes of the tertiary amines quinuclidine and 1-ethylpiperidine

2021

Iodonium complexes incorporating tertiary amines have been synthesised to study and explore why such species comprised of alkyl amines are relatively rare. The complexes were characterised in solution (1H and 15N NMR spectroscopy) and the solid state (SCXRD), and analysed computationally. peerReviewed

Structural characterization of U(VI) surface complexes on kaolinite in the presence of humic acid using EXAFS spectroscopy.

2007

To determine the influence of humic acid (HA), pH, and presence of atmospheric CO2 on the sorption of U(VI) onto kaolinite, the structure of the surface complexes was studied by U L III-edge extended X-ray absorption fine structure (EXAFS) spectroscopy. The best fits to the experimental EXAFS data were obtained by including two uranium coordination shells with two axial (O ax) and five equatorial (O eq) oxygen atoms at 1.77+/-0.02 and 2.34+/-0.02 A, respectively, and two coordination shells with one Al/Si atom each at 3.1 and 3.3 A. As in the case of the binary system U(VI)-kaolinite, uranium forms inner-sphere surface complexes by edge sharing with aluminum octahedra and/or silicon tetrahe…

Ab Initio Study on the Mechanism of Tropospheric Reactions of the Nitrate Radical with Haloalkenes:  Chloroethene

2000

On the electron affinity of TCNQ

2004

The electron affinity of 7,7,8,8-tetracyano-p-quinodimethane (TCNQ) has been studied with density functional theory and coupled cluster (CC) procedures. The adiabatic electron affinity of TCNQ calculated with the B3LYP method is about 1 eV higher than the available experimental value. At the CCSD(T) level, the theoretical result is overestimated by more than 0.4 eV. The electron affinity computed for TCNQ is larger than that obtained for tetracyanoethylene at all levels of calculation, exactly the opposite of what is observed experimentally. Accordingly, a call for an additional empirical measurement of such a property is made.

ChemInform Abstract: Continuous Hydrothermal Synthesis of Nanometric BaZrO3in Supercritical Water.

2008

Abstract Nanocrystalline barium zirconate (BaZrO 3 ) was synthesized using a hydrothermal synthesis process working in supercritical conditions and in a continuous way. By this method, we succeeded in the continuous and rapid production of nanopowders. As a preliminary work three barium precursors have been investigated: barium hydroxide (Ba(OH) 2 ), barium acetate (Ba(CH 3 COO) 2 ) and barium nitrate (Ba(NO 3 ) 2 ). Two of them (Ba(CH 3 COO) 2 and Ba(NO 3 ) 2 ) led to the pure perovskite phase. Then an experimental design has been conducted in order to determine the influence of the experimental parameters on the crystallinity and the grain size of the final product.

Cation-induced self-assembly of an amphiphilic perylene diimide derivative in solution and Langmuir–Blodgett films

2015

Abstract A novel amphiphilic perylenetetracarboxylic diimide (PDI) derivative, N-(4′-benzo-15-crown-5-ether)-N-hexyl-1,7-di(4-tert-butyl-phenoxy)perylen-3,4,9,10-tetracarboxylic diimide (15C5PDI), has been synthesized and characterized. Dimerization of 15C5PDI is induced in CHCl 3 solution with the present of K + , resulting in the formation of the slipped co-facial J -aggregates, as revealed by absorption and fluorescence spectroscopies. Analysis of the surface pressure–area ( π – A ) isotherms and spectral change for the monolayer formed at the air/water interface, disclosed that 15C5PDI molecules adopted the H -type aggregation mode with a face-to-face configuration and edge-on orientati…

Physicochemical Properties of New Dicationic Ether-Functionalized Low Melting Point Ammonium Salts

2010

Eleven new and one previously known but insufficiently characterized dicationic quaternary ammonium (QA) salts were synthesized and characterized. They contain an ethoxy ethyl group either in a side chain and/or as spacer of the diammonium cation and have bromide, hexafluorophosphate (PF6–), bis(trifluoromethanesulfonyl)imide (TFSI), or trifluoromethanesulfonate (TFMS) as an anion. 1H and 13C techniques, mass spectrometry, and elemental analysis together with X-ray diffraction and thermoanalytical methods were used for their characterization both in the liquid and solid state. In addition, residual water content and viscosity measurements were made for the two room temperature ionic liquid…