The diarylamido/bis(phosphine) PNP pincer ligand (2-(i)Pr(2)P-4-MeC(6)H(3))(2)N has been evaluated as a scaffold for supporting a BF(2) fragment. Compound (PNP)BF(2) (6) was prepared by simple metathesis of (PNP)Li (5) with Me(2)SBF(3). NMR spectra of 6 in solution are of apparent C(2) symmetry, suggestive of a symmetric environment about boron. However, a combination of X-ray structural studie...

Present investigation deals with the synthesis and density functional theory study (DFT) of a chalcone derivative; (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CPMPP). The CPMPP has been carried out by reaction 4-methoxyacetophenone 4-chlorobenzalehyde in ethanol at 30 ℃ under ultrasound irradiation. structure synthesized is affirmed on basis FT-IT, 1H NMR 13C NMR. geometry optimi...

A new series of Schiff base liquid crystal have been prepared and studied. bases p-alkyl aniline derivatives 4-phenyl pyridine-4?-carbaldehyde were prepared. The terminal alkyl groups substituting are varied chain length, namely C8, C12 C14. structures the compounds elucidated by 1H NMR 13C NMR. mesomorphic thermal optical characteristics samples determined via differential analysis (DSC) polar...

Protonation of parent azulene (1), homoazulene (8), representative isomeric benzazulenes (9, 9A, and 9B), and benzohomoazulenes (10, 10A, and 10B) as well as the mono- and diprotonation of isomeric azulenoazulenes (11-16) were studied by DFT at the B3LYP/6-31G(d) level. The most likely carbocations were identified based on relative protonation energies. For comparison, complete experimental 13C...

Three new ligands of the general formula [RNHCH(py)(2)] (py = pyridine; R = tosyl, Ts-dpm; R = dansyl, Ds-dpm; R = 7-nitro-1,2,3-benzoxadiazole, NBD-dpm) have been synthesized and characterized. Reactions of these ligands with cis-[Pt(DMSO)(2)Cl(2)] (DMSO = dimethyl sulfoxide) in methanol affords [Pt(Ts-dpm)Cl(2)] (1), [Pt(Ds-dpm)Cl(2)] (2), and [Pt(NBD-dpm)Cl(2)] (3). The crystal structures of...

BACKGROUND Organic light emitting devices (OLED) are becoming important and characterisation of them, in terms of structure, charge distribution, and intermolecular interactions, is important. Tris(8-hydroxyquinolinato)-aluminium(III), known as Alq3, an organomettalic complex has become a reference material of great importance in OLED. It is important to elucidate the structural details of Alq3...

In this paper, synthesis, single-crystal X-ray structure, Hirshfeld and DFT studies of 1,8-dichloro-9,10-dihydro-9,10-ethanoanthracene-11-carboxylic acid are discussed. Different intermolecular contacts affecting the crystal stability studied using calculations. The H…Cl O…H most significant, showing corresponding interaction distances 2.731 Å (Cl2…H10) 1.681Å (H1…O1), 2.328 (O1…H13), 2.510 (O1...

The magnetic shielding tensors of protons of water in barium chlorate monohydrate are investigated at room temperature by means of solid-state NMR spectroscopy, both for static powders and under magic-angle spinning conditions, using oneand two-dimensional techniques. First-principles DFT calculations based on a periodic planewave pseudopotential formalism for a static periodic system provide s...

A series of novel pyrazole amide derivatives were designed and synthesized by multi-step reactions from phenylhydrazine and ethyl 3-oxobutanoate as starting materials, and their structures were characterized by NMR, MS and elemental analysis. The antifungal activity of the title compounds was determined. The results indicated that some of title compounds exhibited moderate antifungal activity. ...