Search results for "PROB"

Aryl carbinols as nerve agent probes. Influence of the conjugation on the sensing properties

2012

Two new aryl carbinols (1 and 3) have been synthesised and characterised and their ability as OFF-ON probes for the chromogenic detection of the nerve agent simulant in acetonitrile has been tested. In addition compound 2 has been also studied. The carbinols suffered a phosphorylation reaction followed by an elimination process giving rise to the corresponding carbocations. This transformation of the carbinol into the carbocation is responsible for a significant color change. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2012.

Transfer coefficients for the liquid–vapor interface of a two-component mixture

2011

Abstract We present the excess entropy production for heat and mass transport across an interface of a non-ideal two-component mixture, using as interface variables the excess densities proposed by Gibbs. With the help of these variables we define the interface as an autonomous system in local equilibrium and study its transport properties. The entropy production determines the conjugate fluxes and forces, and equivalent forms are given. The forms contain finite differences of intensive variables into and across the surface as driving forces. These expressions for the fluxes serve as boundary conditions for integration across heterogeneous systems that are far from global equilibrium. The r…

An MO study of neutral C8 high-symmetry clusters

1997

Abstract Highly symmetric octacarbon clusters, i.e. a cube (O h ), a twisted cube (T d ), a tricyclic cage (C 3v ) and a planar (D 4h ) structure, were fully optimized at the HF, B3LYP and MP2(Full) levels of theory. These stationary points were shown to be local minima on the potential energy surface by frequency calculations. The stability of these clusters compared to the cyclic planar (C 4h ) ground state was found to be strongly dependent on the level of theory. MP2(Full) calculations suggest that cubic C 8 is a local minimum, its energy being 273 kJ/mol higher than the ground state. Structural parameters and fundamental vibrations are presented.

On-Surface Synthesis of Unsaturated Carbon Nanostructures with Regularly Fused Pentagon–Heptagon Pairs

2020

Multiple fused pentagon-heptagon pairs are frequently found as defects at the grain boundaries of the hexagonal graphene lattice and are suggested to have a fundamental influence on graphene-related materials. However, the construction of sp2-carbon skeletons with multiple regularly fused pentagon-heptagon pairs is challenging. In this work, we found that the pentagon-heptagon skeleton of azulene was rearranged during the thermal reaction of an azulene-incorporated organometallic polymer on Au(111). The resulting sp2-carbon frameworks were characterized by high-resolution scanning probe microscopy techniques and feature novel polycyclic architectures composed of multiple regularly fused pen…

Scanning Force Microscopy of Artificial Membranes

2002

Visualization of biological membranes by scanning force microscopy (SFM) has tremendously improved the current understanding of protein ‐ lipid interactions under physiological conditions. SFM is the only tool to directly image processes on surfaces in aqueous solution at molecular resolution. Besides being a supportive means to confirm results on lipid phases and domains obtained from fluorescence spectroscopy, calorimetry, and X-ray crystallography, SFM has contributed distinct aspects on the formation of 2D crystals of various membrane-confined proteins and morphological changes of membranes due to the interaction of peptides and proteins. This review will focus on recent results in SFM …

Improved embedded molecular cluster model

2002

We demonstrate that boundary effects (i.e., displacements of the cluster boundary atoms from their lattice sites and the difference between effective charges of the perfect crystal atoms and those of the cluster atoms in the case of a cluster with no point defect in it) in an embedded molecular cluster (EMC) model can be radically reduced. A new embedding scheme is proposed. It includes search for the structural elements (SE) of which perfect crystal is composed, use of corresponding to these SE expression for the total energy, and application of the degree of localization of equations consistent with the wave functions of the cluster. To get equations for the cluster wave functions, the pr…

In vitro evaluation of probiotic strains for lactic acid production

2019

Background The growing interest on usage of probiotic lactobacilli in maintaining oral health has posed number of questions on its probable side effects. One such consideration could be an increased acid production in dental plaque, in turn leading to dental caries. Thus, the aim of this study was to comparatively evaluate the lactic acid producing ability of L. acidophilus and L. plantarum with and without dental plaque. Material and Methods The study consisted of five groups: 3 control groups (Supragingival plaque, L. acidophilus and L. plantarum) and 2 test groups (Supragingival plaque with L. acidophilus and Supragingival plaque with L. plantarum). 26 samples for each group were collect…

Analysis of Active-Site Distribution in ZSM-5 Crystals by Infrared Microscopy

1993

Abstract The acid Site distribution over large ZSM-5 crystals was analyzed using FTIR microscopy. Results of the analysis of the OH-stretching vibrations and of vibrations of pyridine adsorbed on Bronsted and Lewis acid sites were found to be in good agreement. The resolution which can be obtained using this novel technique is about 10-20 μm. This limits the application to large crystals as analyzed in this study. Comparison of the results of IR microscopy with aluminum distributions obtained by electron microprobe analysis revealed that IR microscopy cannot resolve inhomogeneities on a scale smaller than the above-stated limits. The results of both methods on a larger scale, however. are i…

Van't Hoff's stability rule

1931

Some Relationships between Molecular Energy-Topology and Symmetry

2001

Molecular Topology (M.T.) has demonstrated its efficiency in the prediction of many experimental parameters. The application of the topological indices to the prediction of pharmacological properties, and, above all, to its inverse problem, the drug design, is particularly interesting [1,2]. Several attempts to explain the reasons of such efficiency have been carried out [3,4]. So far, we are not close to a definitive answer.