The semi-empirical tight-binding methods GFN1-xTB and GFN2-xTB are applied to calculations of structure, energy normal vibrations the molecule 2-(2'-hydroxyphenyl)benzoxazole undergoing excited state intramolecular proton transfer. results compared with ones obtained by density-functional hydrogen interaction corrections density functional theory. method is found provide good correspondence mor...

We consider the task of filtering the noise from images and other types of inputs which are assumed to be piecewise continuous and piecewise monotone. We show that nonlinear diffusion of the data, a powerful filtering method, is too restrictive for such a case, leading to piecewise constant functions. We claim that the piecewise monotonicity can be enhanced by nonlinear diffusion of first parti...

A triptycene-based bis(benzimidazole) ester ligand, L3, was designed to enhance the electron donating ability of the heterocyclic nitrogen atoms relative to those of the first generation bis(benzoxazole) analogs, L1 and L2. A convergent synthesis of L3 was designed and executed. Three-component titration experiments using UV-visible spectroscopy revealed that the desired diiron(II) complex coul...

Eighteen new fused heterocyclic compounds of benzazoles and benzoxazines were investigated for induction and inhibition of apoptosis on tumor cells (L5718, mouse lymphoma cell line containing the human mdr-1 gene). For evaluation of apoptosis, the cells were stained with FITC-labelled Annexin-V and propidium iodide and the results were analysed by flow cytometry. Nine of these substances were a...

in this study an easy, green, efficient and simple approach is reported for the synthesis of some benzothiazole-, benzimidazole- and benzoxazole-2-thiolderivatives. the proposed approach employs the reaction of corresponding aromatic amine with potassium isopropyl xanthate (z11) in the presence of copper sulfate (cuso4) as a catalyst under conventional heating and ultrasonic irradiation. the ad...

The synthesis of a new series of 5-or 6-methyl-2-(2,4-disubstituted phenyl) benzoxazoles (4, 5) is described in order to determine their antimicrobial activities and feasible structure-activity relationships. The synthesized compounds were tested in vitro against three Gram-positive bacteria, three Gram-negative bacteria and the yeast Candida albicans, in comparison with several control drugs. ...

Based on the local Shannon entropy concept in information theory, a new measure of aromaticity is introduced. This index, which describes the probability of electronic charge distribution between atoms in a given ring, is called Shannon aromaticity (SA). Using B3LYP method and different basis sets (6-31G**, 6-31+G** and 6-311++G**), the SA values of some five-membered heterocycles, C(4)H(4)X, a...

A new formulation of a pose refinement technique using “active” models is described. An error term derived from the detection of image derivatives close to an initial object hypothesis is linearised and solved by least squares. The method is particularly well suited to problems involving external geometrical constraints (such as the ground-plane constraint). We show that the method is able to r...