Ferroelastic Phase Transition In Some Phenols-Amines Adducts – Experimental And Theoretical Findings.

A new type of structural phase transition has been discovered recently in a class of hydrogen-bonded organic crystals

Synthesis and characterization of Cu(II), Ni(II) and Zn(II) metal complexes of bidentate NS isomeric Schiff bases derived from S-methyldithiocarbazate (SMDTC): Bioactivity of the bidentate NS isomeric Schiff bases, some of their Cu(II), Ni(II) and Zn(II) complexes and the X-ray structure of the bis[S-methyl-β-N-(2-furyl-methyl)methylenedithiocarbazato]zinc(II) complex.

Two new isomeric Schiff bases, S-methyl-β-N-(2-furylmethyl)methylenedithiocarbazate (NS′) and S-methyl-β-N-(5-methyl-2-furyl)methylenedithiocarbazate (NS″) have been prepared. Bis-chelated complexes of these two bidentate ligands, [M(NS)2], [M=Cu(II), Ni(II) and Zn(II)], were synthesized. The Schiff bases and their metal complexes have been characterized by a variety of physico-chemical techniques. X-ray crystallographic analysis shows that the Zn(II) complex, [Zn(NS′)2], is four-coordinate and has a distorted tetrahedral structure with the ligand coordinated to the Zn(II) ion as an uninegatively charged bidentate chelating agent via the azomethine nitrogen and the mercaptide sulfur atoms. The Cu(II) complexes are paramagnetic with a square-planar stereochemistry. The Ni(II) and [Zn(NS″)2] complexes have a square-planar and tetrahedral structure, respectively, however, they are diamagnetic. Only Cu(NS′)2 showed clear activity against the bacteria, Subtilis mutant (B28), while both NS′ and NS″ Schiff bases were strongly antifungal against Saccharomyces cereviceae (20341), Candida albicans, Candida lypolytica (2075) and Aspergillus ochraceous (398). Cu(NS′)2 and Ni(NS′)2 showed clear inhibition of C. albicans and S. cereviceae (20341), respectively. The Cu(NS′)2, Ni(NS′)2 and Zn(NS′)2 complexes showed very good activity against human cell T-lymphoblastic leukemia [CEM-SS] cells with CD50 values of 1.6, 2.1 and 3.0 μg ml−1, respectively. The remainder of the Schiff bases and complexes were inactive towards CEM-SS cells. None of the compounds showed any activity towards colon cancer cells (HT-29). Only the Cu(NS′)2 and Zn(NS′)2 complexes were highly active against cervical cancer cells (HELA cells) with CD50 values of 1.5 and 2.1 μg ml−1, while the Ni(NS′)2 complex was weakly active towards HELA cells with a CD50 value of 23.0 μg ml−1

Coordination chemistry and bioactivity of some metal complexes containing two isomeric bidentate NS schiff bases derived from S-benzyldithiocarbazate and the x-ray crystal structures of S-benzyl-β-N-(5-methyl-2-furylmethylene)dithiocarbazate and bis[S-benzyl-β-N-(2-furylmethylketone)dithiocarbazato]cadmium(II).

someric bidentate ligands having nitrogen–sulfur donor sequence were prepared by condensing S-benzyldithiocarbazate (SBDTC) with 5-methyl-2-furyladehyde (NS) and 2-furylmethylketone (NS′). Complexes of these ligands with lead, tin, iron, cobalt and cadmium gave complexes of [M(L)2] (M=Pb, Fe and Cd) and [M(L)2]Cln (M=Sn, n=2 and Co, n=1) (L=NS and NS′). The compounds have been characterized by spectroscopic studies (infrared, 1H NMR and electronic spectra). X-ray crystallographic analysis of S-benzyl-β-N-(5-methyl-2-furylmethylene)dithiocarbazate shows the presence of two independent molecules in the asymmetric unit. The molecule adopts a trans–cis configuration, as was observed in other analogues, such as SBDTC where the furylmethylene and benzyl groups are trans and cis about the N-C and C-S bonds, respectively. The molecular structure of bis[S-benzyl-β-N-(2-furylmethylketone)dithiocarbazato]cadmium(II) shows a tetrahedral geometry about the central cadmium atom with the bidentate ligand coordinating through the thioketo sulfur and the azomethine nitrogen atoms. The lead(II) complex of the NS ligand was highly cytotoxic against leukemic cells (CEM-SS) with a CD50 of 3.25 μg cm−3 while antimicrobial screening showed that the [Fe(NS)2]Cl2·H2O complex was effective against Aspergillus achraceous

Coordination chemistry and bioactivity of Ni2+, Cu2+, Cd2+ and Zn2+ complexes containing bidentate schiff bases derived from S-benzyldithiocarbazate and the X-ray crystal structure of bis[S-benzyl-β-N-(5-methyl-2-furylmethylene)dithiocarbazato]cadmium(II).

New bidentate isomeric NS and NS′ Schiff bases were derived from the condensation of S-benzyldithiocarbazate (SBDTC) with 5-methyl-2-furyldehyde and 2-furyl-methylketone. Reaction of NS ligand with Ni(II), Cu(II), Cd(II) and Zn(II) salts gave solid complexes. Only the Ni(II) complex of the NS′ ligand was isolated. All complexes were characterized by a variety of physico-chemical techniques, viz. elemental analyses, molar conductivity, i.r. and electronic spectral studies. The Schiff bases behaved as uninegatively charged bidentate ligands. Square-planar structures have been proposed for the Cu(II) complex containing the NS Schiff base ligand and the Ni(II) complexes of the bidentate NS and NS′ Schiff base ligands. Single crystal X-ray diffraction study of [Cd(NS)2] showed that the complex was bis chelated with a distorted tetrahedral structure. The antimicrobial properties of the Schiff bases and their metal complexes indicate that the organic compounds are stronger antifungal agents than their complexes with the metals studied. However, the zinc complex of the Schiff base, S-benzyl-β-N-(5-methyl-2-furyl)methylenedithiocarbazate, (NS), was found to be highly active against CEM-SS (Human cell T-lymphoblastic leukemia) with a CD50 value of 2.0 μg cm−3, while [Cd(NS)2] was moderately active with a CD50 value of 4.95 μg cm−3. None of the compounds were found to be active against HT-29 (Human colon adenocarcinoma cells). The bioactivity of a previously reported tridentate NNS Schiff base (SBD1) and its metal complexes with nickel(II) and copper(II) are also discussed

A common variant near TGFBR3 is associated with primary open angle glaucoma

Primary open angle glaucoma (POAG), a major cause of blindness worldwide, is a complex disease with a significant genetic contribution. We performed Exome Array (Illumina) analysis on 3504 POAG cases and 9746 controls with replication of the most significant findings in 9173 POAG cases and 26 780 controls across 18 collections of Asian, African and European descent. Apart from confirming strong evidence of association at CDKN2B-AS1 (rs2157719 [G], odds ratio [OR] = 0.71, P = 2.81 × 10−33), we observed one SNP showing significant association to POAG (CDC7–TGFBR3 rs1192415, ORG-allele = 1.13, Pmeta = 1.60 × 10−8). This particular SNP has previously been shown to be strongly associated with optic disc area and vertical cup-to-disc ratio, which are regarded as glaucoma-related quantitative traits. Our study now extends this by directly implicating it in POAG disease pathogenesis

Crystal and molecular structures of [Ru3(m-H)(m3-h1:h1:h3-C12H17)(CO)9]: revision of a previous determination

Michael I. Bruce , Hoong-Kun Fun , Brian K. Nicholson , Omar bin Shawkataly and Ralph A. Thomso

Synthesis and characterizations of ethylbutyldithiocarbamate compounds: crystal structure of bismuth(III) ethylbutyldithiocarbamate

A new series of ethylbutyldithiocarbamate compounds have been synthesized. The compounds made of Zn(II), Cu(II), Ni(II), Pb(II), Sb(III) and Bi(III) were prepared by reacting the respective metal salts with ethylbutylamine and carbon disulphide using "in situ" method. Results of elemental analysis showed that the isolated compounds have the general formula, M[S2CNR1RZ2]n (n = 2; M = Zn(II), Cu(II), Ni(II), Pb(II), and n = 3; M = Sb(III) and Bi(III)). Infrared spectra of the compounds showed the thioureido v(C-N) bands in the regions 1468 – 1497 cm-1. The (C-S) bands appeared in the region 956 – 997 cm-1 while the v(M-S) bands appeared in the region 300 – 400 cm-1. The 1H NMR signals indicated ethyl- and butyl- in the region 0.40 – 3.85 ppm. The 13C NMR spectra of zinc(II) and lead(II) showed a resonance in the region 202.0 ppm, which attributed to the carbon atom of NCS2 group. Tris(N-ethyl-N-butyldithiocarbamato-S) bismuth(III) is pentagonal pyramid distorted with triclinic system with P1, a = 10.5120(1)Å, b = 10.5128(1)Å, b = 10.5128(1)Å, c = 14.5755(1)Å, α = 99.927(1)o, γ = 103.3383(1) and Z = 2

Halogenation and alkylation at a MoIII2(μ-S) site. Crystal structure of the metal - sulfenyl halide complex [Mo2(η5-C5 Me5)2(μ-SMe)2(μ-SI) (CO)2]I5

International audienceHalogens I2, Br2, and Cl2 react with the neutral bridging sulfur site within the Mo2(SMe)2(S) core of the complex [Mo2(η5-C5 Me5)2(μ-S)(μ-SMe)2(CO)2](1) to give covalent halosulfide ligands. The stability of the halosulfide complexes decreases in the order iodine > bromine ≫ chlorine. The stable iodo derivative [Mo2(η5-C5 Me5)2(μ-SMe)2(μ-SI) (CO)2]I5 (2) is the first molydenum(III) compound containing an iodosulfide bridge to be crystallographically characterized

Crystallographic, vibrational and DFT studies of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone

PubMed ID: 25989614Molecular structure and properties of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone were experimentally investigated by X-ray diffraction technique and vibrational spectroscopy. Experimental results on the molecular structure of the reported compound were supported with computational studies using the density functional theory (DFT), with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set. Potential energy distribution (PED) and potential energy surface (PES) analyses were performed to identify characteristic frequencies and reliable conformational analysis correspondingly. The compound crystallizes in monoclinic space group C2/c with the CO up-OH down conformation. There is a good agreement between the experimentally determined geometrical parameters and vibrational frequencies of the compound to those predicted theoretically. © 2015 Elsevier B.V. All rights reserved.Universiti Sains MalaysiaCSCK thanks to Universiti Sains Malaysia (USM) for a postdoctoral research fellowship (2012–2013). MT, CP and MŞ and MB acknowledge the facilities from Dumlupınar, Anadolu and Ege Universities, respectively. Authors are very grateful to Özge Bağlayan for support in the Raman analysis. HKF and CSCK extend their appreciation to The Deanship of Scientific Research at King Saud University for the research group project No. RGP VPP-207. Appendix A -