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Dong Yeon Kim, Jenica Marie L Madridejos, Miran Ha, Jun-Hyeong Kim, David ChangMo Yang, Chunggi Baig, Kwang S Kim
Diatomic halogen molecules X2 (X = Cl/Br) favor the edge-to-face conformation on benzene with significant electrostatic interaction via halogen bonding. In contrast, they favor the stacked conformation on graphene with negligible electrostatic interaction. As the aromatic ring expands, the inner facial side becomes almost electrostatically neutral. On coronene, the two conformations are compatible.
May 23, 2017: Chemical Communications: Chem Comm
Vairavan Mahalakshmi, Siddan Gouthaman, Madurai Sugunalakshmi, Srinivasan Bargavi, Srinivasakannan Lakshmi
The title compound, C29H24N2OS, contains a pheno-thia-zine moiety linked to a planar carbazole unit (r.m.s. deviation = 0.029 Å) by a C-C single bond. The pheno-thia-zine moiety possesses a typical non-planar butterfly structure with a fold angle of 27.36 (9)° between the two benzene rings. The dihedral angle between the mean planes of the carbazole and pheno-thia-zine units is 27.28 (5)°. In the crystal, mol-ecules stack in pairs along the c-axis direction, linked by offset π-π inter-actions [inter-centroid distance = 3...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Tuncer Hökelek, Nurcan Akduran, Safiye Özkaya, Hacali Necefoğlu
The asymmetric unit of the title one-dimensional polymeric compound, {[Co(C10H11O2)2(H2O)3]·2H2O} n , contains one Co(II) cation situated on a centre of inversion, one-half of a coordinating water mol-ecule, one 2,4,6-tri-methyl-benzoate (TMB) anion together with one coordinating and one non-coordinating water mol-ecule; the TMB anion acts as a monodentate ligand. In the anion, the carboxyl-ate group is twisted away from the attached benzene ring by 84.9 (2)°. The Co(II) atom is coordinated by two TMB anions and two water mol-ecules in the basal plane, while another water mol-ecule bridges the Co(II) atoms in the axial directions, forming polymeric chains running along [001]...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Jordan Vigier, Camille François, Sylvie Pourchet, Gilles Boni, Laurent Plasseraud, Vincent Placet, Stéphane Fontaine, Hélène Cattey
The diep-oxy monomer, C13H16O4 {DGE-Eu; systematic name: 2-[3-meth-oxy-4-(oxiran-2-ylmeth-oxy)benz-yl]oxirane}, was synthesized from eugenol by a three-step reaction. It consists of a 1,2,4-tris-ubstituted benzene ring substituted by diglycidyl ether, a meth-oxy group and a methyl-oxirane group. The three-membered oxirane rings are inclined to the benzene ring by 61.0 (3) and 27.9 (3)°. The methyl-ene C atom of one of the two terminal epoxide rings is positionally disordered [refined occupancy ratio = 0...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
K Shakuntala, S Naveen, N K Lokanath, P A Suchetan
The crystal structures of three isomeric compounds of formula C14H13Cl2NO2S, namely 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)-benzene-sulfonamide (I), 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide (II) and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide (III) are described. The mol-ecules of all the three compounds are U-shaped with the two aromatic rings inclined at 41.3 (6)° in (I), 42.1 (2)° in (II) and 54.4 (3)° in (III). The mol-ecular conformation of (II) is stabilized by intra-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Shailesh K Goswami, Lyall R Hanton, C John McAdam, Stephen C Moratti, Jim Simpson
The closely related title compounds, 3-(2,5-dimeth-oxy-3,4,6-tri-methyl-phen-yl)propyl methacrylate, C18H26O4 (I), and 3-(2,4,5-trimethyl-3,6-dioxo-cyclo-hexa-1,4-dien-yl)propyl methacrylate, C16H20O4 (II), are monomers suitable for the preparation of redox polymers. They consist of a propyl-methacrylate group and three methyl substituents on di-meth-oxy-benzene and quinone cores, respectively. Both crystal structures feature weak C-H⋯O hydrogen bonds and C-H⋯π(ring) contacts between methyl groups and the six-membered rings...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Lautaro Taborga, Maximiliano Sortino, Carrasco Héctor, Estefanía Butassi, Susana Zacchino, Luis Espinoza
Twenty four linear geranylphenols were evaluated for their antifungal properties against ATCC and clinical isolates of Candida albicans and Cryptococcus neoformans. For the analysis of their antifungal behavior the compounds were grouped into two series: (i) compounds with only one geranyl substituent on the benzene ring and (ii) compounds with two geranyl moieties on the benzene ring. Results showed that compounds of series (i) present better antifungal activities than those of series (ii). In addition, within group (i) all compounds showed better activities against C...
May 17, 2017: Food and Chemical Toxicology
Per Gustavsson, Tomas Andersson, Annika Gustavsson, Christina Reuterwall
OBJECTIVES: Work in chemical laboratories is associated with exposure to chemicals, of which some are known or suspected carcinogens. A cohort study of laboratory workers in Stockholm followed until 1992 showed an excess of hematolymphatic malignancies in chemical laboratories and an excess of breast cancer among women working for more than 10 years in such laboratories. The follow-up of this cohort has now been extended by 20 years. METHODS: The cohort comprised 2245 female laboratory workers who are employed for >1 year from 1950 to 1989...
May 19, 2017: Occupational and Environmental Medicine
Jian-Hua Liang, Liang Yang, Si Wu, Si-Si Liu, Mark Cushman, Jing Tian, Nuo-Min Li, Qing-Hu Yang, He-Ao Zhang, Yun-Jie Qiu, Lin Xiang, Cong-Xuan Ma, Xue-Meng Li, Hong Qing
Reduction of hippocampal neurogenesis caused by aging and neurological disorders would impair neural circuits and result in memory loss. A new lead compound (N-trans-3',4'-methylenedioxystilben-4-yl acetamide 27) has been discovered to efficiently stimulate adult rats' neurogenesis. In-depth structure-activity relationship studies proved the necessity of a stilbene scaffold that is absent in highly cytotoxic analogs such as chalcones and heteroaryl rings and inactive analogs such as diphenyl acetylene and diphenyl ethane, and validated the importance of an NH in the carboxamide and a methylenedioxy substituent on the benzene ring...
May 10, 2017: European Journal of Medicinal Chemistry
Swati, Pooja Ghosh, Indu Shekhar Thakur
In the present study, landfill soil of three municipal solid waste landfill sites of Delhi, India were toxico-chemically analyzed for human risk assessment as inadequate information is available on the possible health effects of the contaminants present in landfill soil. The landfill soil samples were prepared for analyzing heavy metal concentration, organic contaminants and toxicity analysis separately. Composite soil sample collected from three landfill sites were analyzed for heavy metal by ICP-AES. Metal concentration so obtained was below the permissible limit of soil but higher than the set limits for effluent...
May 16, 2017: Ecotoxicology and Environmental Safety
Frances M Munoz, Fengjiao Zhang, Argel Islas-Robles, Serrine S Lau, Terrence J Monks
2,3,5-tris(Glutathion-S-yl)hydroquinone (TGHQ), a potent nephrotoxic and nephrocarcinogenic metabolite of benzene and hydroquinone, generates reactive oxygen species (ROS) causing DNA strand breaks and the subsequent activation of DNA repair enzymes, including poly(ADP-ribose) polymerase (PARP)-1. Under robust oxidative DNA damage, PARP-1 is hyperactivated, resulting in the depletion of NAD+ and ATP with accompanying elevations in intracellular calcium concentrations (iCa2+), and ultimately necrotic cell death...
May 19, 2017: Toxicological Sciences: An Official Journal of the Society of Toxicology
Xiaodong Sun, Shuo Yao, Guanghua Li, Lirong Zhang, Qisheng Huo, Yunling Liu
A Zn4O clusters based flexible doubly interpenetrated metal-organic framework [(Zn4O)2(DCPB)6DMF]·2DMF·8H2O (JLU-Liu33, H2DCPB = 1,3-di(4-carboxyphenyl)benzene, DMF = N,N-dimethylformamide) with pcu topology has been solvothermally synthesized. Because of its flexible structure, JLU-Liu33 exhibits a breathing behavior upon N2 and CO2 adsorption at low temperature, and C2H6 and C3H8 adsorption at 273 and 298 K. Furthermore, by adopting the direct synthesis method, two isomorphic compounds-JLU-Liu33L and JLU-Liu33H-have been obtained by partial substituting Zn with different amounts of Co into the JLU-Liu33 framework...
May 19, 2017: Inorganic Chemistry
Kang-Yu Zou, Yi-Chen Liu, Yi-Fan Jiang, Cheng-Yan Yu, Man-Li Yue, Zuo-Xi Li
Herein three novel cobalt metal-organic frameworks (Co-MOFs) with similar ingredients, [Co(bib)(o-bdc)]∞ (1), [Co2(bib)2(m-bdc)2]∞ (2), and {[Co(bib)(p-bdc)(H2O)](H2O)0.5}∞ (3), have been synthesized from the reaction of cobalt nitrate with 1,4-bis(imidazol-1-yl)benzene (bib) and structure-related aromatic acids (1,2-benzenedicarboxylic acid = o-bdc, 1,3-benzenedicarboxylic acid = m-bdc, and 1,4-benzenedicarboxylic acid = p-bdc) by the solvothermal method. It is aimed to perform systematic research on the relationship among the conformation of benzoate acid, lattice dimension of Co-MOF, and pore diameter of MOF-derived carbon composite...
May 19, 2017: Inorganic Chemistry
Lygia Therese Budnik, Nadine Austel, Sabrina Gadau, Stefan Kloth, Jens Schubert, Harald Jungnickel, Andreas Luch
Ambient monitoring analyses may identify potential new public health hazards such as residual levels of fumigants and industrial chemicals off gassing from products and goods shipped globally. We analyzed container air with gas chromatography coupled to mass spectrometry (TD-2D-GC-MS/FPD) and assessed whether the concentration of the volatiles benzene and 1,2-dichloroethane exceeded recommended exposure limits (REL). Products were taken from transport containers and analyzed for outgassing of volatiles. Furthermore, experimental outgassing was performed on packaging materials and textiles, to simulate the hazards tainting from globally shipped goods...
2017: PloS One
Li-Fei Ji, Jian-Xun Fan, Shou-Feng Zhang, Ai-Min Ren
A theoretical study was carried out to investigate the electronic structures and the charge transport properties of a series of naphthodithiophene diimide (NDTI) thiophene α-substituted derivatives NDTI-X using density functional theory and classical Marcus charge transfer theory. This study deeply revealed the structure-property relationships by analyzing the intermolecular interactions in crystal structures of C8-NDTI and C8-NDTI-Cl thoroughly by using the Hirshfeld surface, QTAIM theories and symmetry-adapted perturbation theory (SAPT)...
May 18, 2017: Physical Chemistry Chemical Physics: PCCP
Yohan Jayawardhana, S S Mayakaduwa, Prasanna Kumarathilaka, Sewwandi Gamage, Meththika Vithanage
The potential of biochar, produced from fibrous organic fractions of municipal solid waste (MSW), for remediation of benzene, one of the frequently found toxic volatile organic compounds in landfill leachate, was investigated in this study based on various environmental conditions such as varying pH, benzene concentration, temperature and time. At the same time, landfill leachate quality parameters were assessed at two different dump sites in Sri Lanka: Gohagoda and Kurunegala. MSW biochar (MSW-BC) was produced by slow temperature pyrolysis at 450 °C, and the physiochemical characteristics of the MSW-BC were characterized...
May 17, 2017: Environmental Geochemistry and Health
Stephen von Kugelgen, Renee Sifri, Donatela Bellone, Felix R Fischer
Regioselective carbyne-transfer reagents derived from (3,3,3-trifluoroprop-1-yn-1-yl)benzene give access to functionalized ring-opening alkyne metathesis polymerization (ROAMP) initiators [R-C6H4C≡Mo(OC(CH3)(CF3)2)3] featuring electron-donating or -withdrawing substituents on the benzylidyne. Kinetic studies and linear free-energy relationships reveal that the initiation step of the ring-opening alkyne metathesis polymerization of 5,6,11,12-tetradehydrobenzo[a,e][8]annulene exhibits a moderate positive Hammett reaction constant (ρ = +0...
May 24, 2017: Journal of the American Chemical Society
Chongwei Zhu, Tsai-Hui Wang, Chien-Jhang Su, Shern-Long Lee, Arnaud Rives, Carine Duhayon, Brice Kauffmann, Valérie Maraval, Chun-Hsien Chen, Hsiu-Fu Hsu, Remi Chauvin
Hexaalkoxy-di(phenylethynyl)-tetraphenyl-carbo-benzenes bearing six CnH2n+1 aliphatic chains (n = 12, 18) have been synthesized and characterized, including by single crystal XRD analysis. For n = 12, a liquid crystal behaviour was observed in the range of 109-130 °C. DSC, POM and PXRD analyses evidenced a rectangular columnar mesophase at 115 °C. The determined 3D lattice constants are consistent with 2D STM images of the so-called "carbo-mesogen" deposited on an HOPG surface.
May 17, 2017: Chemical Communications: Chem Comm
Benqiang Cui, Mikhail Kosobokov, Kohei Matsuzaki, Etsuko Tokunaga, Norio Shibata
A difficult chlorine-fluorine (Cl-F) exchange fluorination reaction in the final stage of the preparation of pentafluoro-λ(6)-sulfanyl-(hetero)arenes having electron-withdrawing substituents has now been elucidated through the use of iodine pentafluoride. A major side-reaction of C-S bond cleavage was sufficiently inhibited by the potential interaction between F and I with a halogen bonding.
May 17, 2017: Chemical Communications: Chem Comm
Yumin Zhang, Jianhong Zhao, Tengfei Du, Zhongqi Zhu, Jin Zhang, Qingju Liu
Air quality around the globe is declining and public health is seriously threatened by indoor air pollution. Typically, indoor air pollutants are composed of a series of volatile organic compounds (VOCs) that are generally harmful to the human body, especially VOCs with low molecular weights (less than 100 Da). Moreover, in some situations, more than one type of VOC is present; thus, a device that can detect one or more VOCs simultaneously would be most beneficial. Here, we synthesized a sensor array with 4 units to detect 4 VOCs: acetone (unit 1), benzene (unit 2), methanol (unit 3) and formaldehyde (unit 4) simultaneously...
May 16, 2017: Scientific Reports
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