Unexpected long room-temperature phosphorescence lifetimes of up to 1.0 s observed in iodinated molecular systems

We report an unexpected long room-temperature phosphorescence lifetime of up to 1.0 s by doping iodinated difluoroboron(iii) β-diketonate (IBF2) into phenyl benzoate matrices. In contrast, IBF2 powders alone show insignificant afterglow even at 77 K.

Synthesis and in vitro Activity of Eugenyl Benzoate Derivatives as BCL-2 Inhibitor in Colorectal Cancer with QSAR and Molecular Docking Approach

Eugenol derivatives can inhibit BCL-2 in HT29 colorectal cancer cells. This study is aimed to acquiring new compounds of Eugenyl benzoate (2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate) derivatives that can inhibit HT29 colorectal cancer cells. In this research, we used several chemical reactions to synthesize novel compounds, such as Esterification, Demethylation, Halohydrin, and Sharpless reaction. Cytotoxicity assays were performed to test the inhibitory activity of compounds against HT29 colon cancer cells. QSAR analysis were carried out to analyse the relationship of chemical structure of the novel compounds with their cytotoxic activity. Ten novel compounds were successfully synthesized and tested in vitro against the HT29 cell. The IC50 of the novel compounds were between 26.56 μmol/ml - 286.81 μmol/ml which compound 4-[(2S)-2,3-dihydroxypropyl]-2-methoxyphenyl 2-hydroxybenzoate (9) showed as best active compound as BCL-2 inhibitors better than other synthesized compounds and Eugenol as well. QSAR analysis of the in vitro results gave a Log equation: 1/IC50 = −0.865-0.210 (LogP)2 + 1,264 (logP)-0.994 CMR (n = 10; r = 0.706; SE: 0.21; F = 0.497, sig = 7.86). The equation shows the log variable P and CMR affect IC50. The properties of hydrophobicity (log P) are more instrumental than the ones of steric (CMR).

Phase Structure Recording in a Nematic Side-Chain Liquid-Crystalline Polymer

Dye-doped nematic side-chain liquid-crystalline polymers possess extraordinary large optical nonlinearity and ability to store the induced orientational deformations in a glassy state, which makes them a very promising material for photonic applications. In this study, the phase structures were generated and recorded in the bulk of a 50-μm layer of a nematic liquid-crystalline side-chain polymer, containing polyacrylate backbone, spacer having five methylene groups, and phenyl benzoate mesogenic fragment. The polymer was doped with KD-1 azodye. The director field deformations induced by the light beam close to the TEM01 mode were studied for different geometries of light–polymer interaction. The phase modulation depth of 2π was obtained for the 18-μm spacing between intensity peaks. The experimental data were analyzed based on the elastic continuum theory of nematics. The possibility to induce and record positive and negative microlenses in the polymer bulk was shown experimentally.

The crystal structures and Hirshfeld surface analyses of four 3,5-diacetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl derivatives

The title compounds, 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl benzoate, C20H19N3O4S (I), 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl isobutyrate 0.25-hydrate, C17H21N3O4S·0.25H2O (II), 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl propionate, C16H19N3O4S (III) and 4-(5-acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl cinnamate chloroform hemisolvate, C22H21N3O4S·0.5CHCl3 (IV), all crystallize with two independent molecules (A and B) in the asymmetric unit in the triclinic P\overline{1} space group. Compound II crystallizes as a quaterhydrate, while compound IV crystallizes as a chloroform hemisolvate. In compounds I, II, III (molecules A and B) and IV (molecule A) the five-membered thiadiazole ring adopts an envelope conformation, with the tetrasubstituted C atom as the flap. In molecule B of IV this ring is flat (r.m.s. deviation 0.044 Å). The central benzene ring is in general almost normal to the mean plane of the thiadiazole ring in each molecule, with dihedral angles ranging from 75.8 (1) to 85.5 (2)°. In the crystals of all four compounds, the A and B molecules are linked via strong N—H...O hydrogen bonds and generate centrosymmetric four-membered R 4 4(28) ring motifs. There are C—H...O hydrogen bonds present in the crystals of all four compounds, and in I and II there are also C—H...π interactions present. The intermolecular contacts in the crystals of all four compounds were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.

STUDY OF STRUCTURAL ORGANIZATION OF SYSTEMS ON BASIS OF p-n-PROPYLOXICINNAMIC ACID AND NONMESOGENES OF Ph–X–Ph TYPE

The variants of structural organization in the systems “mesogen – nonmesogen” are considered. The systems contain p-n-propyloxycinnamic acid (A), as a mesogenic component, and nonmesogenic Ph–X–Ph compounds: phenyl benzoate (B, where X = –COO–), azobenzene (C, where X = –N=N–) and N-benzylideneaniline (D, where X = –CH=N–). Quantum-chemical modeling of possible structural units in such systems has been performed. It was shown that all assumed A∙∙∙X(Ph)2 H-complexes do not have electronic and geometric anisotropy and have a lower intermolecular interaction energy than the cyclic dimer of acid A∙∙∙A. The calculated values of the Gibbs free energy of complexation reactions also indicate a low probability of the formation of A∙∙∙X(Ph)2 type H-complexes. It is noted that the “length” of the A∙∙∙A dimer is comparable with the doubled “length” of Ph–X–Ph molecules, which, like the acid dimer, have a rod-like structure favorable for the formation of nematic and smectic LC phases. Based on the analysis of the quantum chemical calculations, it was assumed that Ph–X–Ph can be embedded between acid cyclic dimers A∙∙∙A and can facilitate reduce intermolecular interactions in the system, which reduces the temperature of Cr–LC transitions. The proposed structural organization of systems A: Ph–X–Ph is confirmed by an experimental IR spectrum for a similar system, in which the bands corresponding to the vibrational frequencies of the acid dimer and to individual molecules of alkyloxy substituted phenyl benzoate B are recorded.

2-formyl-3,6-bis(hydroxymethyl)phenyl benzoate in Electrochemical Dry Cell

Solvated organic compound with the general formula 2-formyl-3,6-bis(hydroxymethyl)phenyl benzoate [C16H14O5] was synthesized. Fourier-transform infrared (FTIR), Mass Spectrometry (MS) and X-ray powder analytical methods were used here for structure elucidation. Characterization revealed a triclinic geometry with space group P1. The refined unit cell parameters are, a = 15.196 Å, b = 14.882 Å and c = 14.606 Å. Development in present work is an idea of the organic electrochemical dry cell. Electrochemists with an idea in vitro/vivo development in present assay are openly encouraged for supporting exploration.