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https://www.readbyqxmd.com/read/28225632/tetraalkoxyphenanthrene-fused-thiadiazoloquinoxalines-synthesis-electronic-optical-and-electrochemical-properties-and-self-assembly
#1
Shin-Ichiro Kato, Keitaro Watanabe, Misaki Tamura, Masahiko Ueno, Masashi Nitani, Yutaka Ie, Yoshio Aso, Takeshi Yamanobe, Hiroki Uehara, Yosuke Nakamura
π-Extended thiadiazoloquinoxaline (TQ) derivatives 1a,b‒3a,b, in which a tetraalkoxyphenanthrene moiety is annulated with the TQ core and benzene rings are incorporated via the ethynylene spacer, were synthesized. They display absorption bands reaching into 750 nm and possess the electron-affinity comparable to [60]fullerene. The CF3- and OMe-substituents on the benzene rings have moderate effects on modulation of the HOMO and LUMO levels. Tetraalkoxyphenanthrene-fused TQs 1a,b‒3a,b aggregate in the solid state and assemble in solution through π‒π stacking interactions...
February 22, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28224154/unexpectedly-high-concentrations-of-monoterpenes-in-a-study-of-uk-homes
#2
Chunting Michelle Wang, Benjamin Barratt, Nicola Carslaw, Artemis Doutsi, Rachel E Dunmore, Martyn W Ward, Alastair C Lewis
The abundance of volatile organic compounds (VOCs) found in homes depends on many factors such as emissions, ventilation and the oxidative environment and these are evolving over time, reflecting changes in chemical use, behaviour and building design/materials. The concentrations of VOCs in 25 UK homes of varying ages, design and occupancy were quantified using continuous indoor air sampling over five days. Air was collected through low flow (1 mL min(-1)) constant flow restrictors into evacuated 6 L internally silica-treated canisters until the canisters reached atmospheric pressure...
February 22, 2017: Environmental Science. Processes & Impacts
https://www.readbyqxmd.com/read/28222398/isolation-of-a-new-resorcinolic-lipid-from-mangifera-zeylanica-hook-f-bark-and-its-cytotoxic-and-apoptotic-potential
#3
Meran Keshawa Ediriweera, Kamani Hemamala Tennekoon, Sameera Ranganath Samarakoon, Achyut Adhikari, Ira Thabrew, E Dilip de Silva
Mangifera zeylanica is a plant endemic to Sri Lanka and its bark has been used in traditional medicine to treat some cancers. This study was aimed to isolate potentially cytotoxic compound/s from the hexane extract of the bark of M. zeylanica by bio-activity guided fractionation. The structure of the isolated compound (1) was elucidated using (1)H, (13)C NMR and mass spectrometric techniques. Compound 1 was identified as a new resorcinolic lipid (5-((8Z, 11Z, 14Z)-hexatriaconta-8, 11, 14-trienyl) benzene-1,3-diol)...
February 18, 2017: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
https://www.readbyqxmd.com/read/28221797/acid-gas-adsorption-on-metal-organic-framework-nanosheets-as-a-model-of-an-all-surface-material
#4
Joshua D Howe, Yang Liu, Luis Flores, David A Dixon, David S Sholl
To establish a model of metal-organic framework (MOF) surfaces and build an understanding of surface-specific ligand adsorption phenomena in MOFs, we present a computational study exploring multiple models of a series of MOF-2 nanosheet materials, "M-BDCs", with M = Zn, Cu, and Co and BDC = benzene-1,4-dicarboxylate. We study and assess the appropriateness of a series of models ranging from small clusters (18 atoms) to fully periodic sheet models. We additionally study the interactions of these models with acid gases and energy-relevant small molecules (CO, CO2, H2O, SO2, NO2, and H2S)...
February 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28221782/the-cation-%C3%AF-interaction-enables-a-halo-tag-fluorogenic-probe-for-fast-no-wash-live-cell-imaging-and-gel-free-protein-quantification
#5
Yu Liu, Kun Miao, Noah P Dunham, Hongbin Liu, Matthew Fares, Amie K Boal, Xiaosong Li, Xin Zhang
Design of fluorogenic probes for Halo-tag is highly desirable but challenging. Previous work achieved this goal by controlling the chemical switch of spirolactones upon the covalent conju-gation between Halo-tag and probes or by incorporating a 'channel dye' into the substrate bind-ing tunnel of Halo-tag. In this work, we have developed a novel class of Halo-tag fluorogenic probes that are derived from solvatochromic fluorophores. The optimal probe, harboring a ben-zothiadiazole scaffold, exhibits a 1000-fold fluorescence enhancement upon reaction with Halo-tag...
February 21, 2017: Biochemistry
https://www.readbyqxmd.com/read/28218848/effect-of-c%C3%AE-c%C3%AE-bond-type-on-the-radical-scavenging-activity-of-hydroxy-stilbenes-theoretical-insights-in-the-gas-and-liquid-phase
#6
Nikolaos Nenadis, Katholiki Stavra
Density functional theory/Becke's 3-parameter hybrid functional combined with the Lee-Yang-Parr correlation functional (DFT/B3LYP) was used to examine the radical scavenging potential of resveratrol, piceatannol, and their dehydro/dihydro counterparts. For this reason, the values of molecular descriptors predicting the hydrogen atom transfer (HAT) and the single electron transfer preceding (SET-PT) or following a proton transfer (SPLET) were computed in the gas and liquid (benzene, water) phase. The double bond, resulting in molecular planarity, was predicted to favor the single hydrogen or electron transfer...
February 20, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28218764/aryne-multifunctionalization-with-benzdiyne-and-benztriyne-equivalents
#7
Jiarong Shi, Yuanyuan Li, Yang Li
One of the most distinct characters of aryne chemistry over other synthetic methodologies is its ability to simultaneously functionalize the vicinal two positions of a benzene ring with diverse combinations of substituents. Moreover, the functionalization of the remaining four positions can be also achieved through multiaryne equivalents, in which more than one triple bond is generated on the different locations of the same benzene ring. This tutorial review summarizes the applications of benzdiyne and benztriyne equivalents from the standpoint of synthetic organic chemistry as well as in the preparation of polycyclic aromatic functional frameworks...
February 20, 2017: Chemical Society Reviews
https://www.readbyqxmd.com/read/28218676/synthesis-and-biological-evaluation-of-novel-8-morpholinoimidazo-1-2-a-pyrazine-derivatives-bearing-phenylpyridine-phenylpyrimidine-carboxamides
#8
Shan Xu, Chengyu Sun, Chen Chen, Pengwu Zheng, Yong Zhou, Hongying Zhou, Wufu Zhu
Herein we designed and synthesized three series of novel 8-morpholinoimidazo[1,2-a]pyrazine derivatives bearing phenylpyridine/phenylpyrimidine-carboxamides (compounds 12a-g, 13a-g and 14a-g). All the compounds were evaluated for their IC50 values against three cancer cell lines (A549, PC-3 and MCF-7). Most of the target compounds exhibited moderate cytotoxicity against the three cancer cell lines. Two selected compounds 14b, 14c were further tested for their activity against PI3Kα kinase, and the results indicated that compound 14c showed inhibitory activity against PI3Kα kinase with an IC50 value of 1...
February 17, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28218526/dinuclear-metallacycles-with-single-m-x-m-bridges-x-cl-br-m-fe-ii-co-ii-ni-ii-cu-ii-zn-ii-cd-ii-strong-antiferromagnetic-superexchange-interactions
#9
Daniel L Reger, Andrea E Pascui, Elizabeth A Foley, Mark D Smith, Julia Jezierska, Agnieszka Wojciechowska, Sebastian A Stoian, Andrew Ozarowski
A series of monochloride-bridged, dinuclear metallacycles of the general formula [M2(μ-Cl)(μ-L)2](ClO4)3 have been prepared using the third-generation, ditopic bis(pyrazolyl)methane ligands L = m-bis[bis(1-pyrazolyl)methyl]benzene (Lm), M = Cu(II), Zn(II), and L = m-bis[bis(3,5-dimethyl-1-pyrazolyl)methyl]benzene (Lm*), M = Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II). These complexes were synthesized from the direct reactions of M(ClO4)2·6H2O, MCl2, and the ligand, Lm or Lm*, in the appropriate stoichiometric amounts...
February 20, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28218317/observation-of-covalent-and-electrostatic-bonds-in-nitrogen-containing-polycyclic-ions-formed-by-gas-phase-reactions-of-the-benzene-radical-cation-with-pyrimidine
#10
Isaac Kwame Attah, Abdel-Rahman Soliman, Sean P Platt, Michael Meot-Ner Mautner, Saaudallah G Aziz, M Samy El-Shall
Polycyclic aromatic hydrocarbons (PAHs) and polycyclic aromatic nitrogen heterocyclics (PANHs) are present in ionizing environments, including interstellar clouds and solar nebulae, where their ions can interact with neutral PAH and PANH molecules leading to the formation of a variety of complex organics including large N-containing ions. Herein, we report on the formation of a covalently-bonded (benzene·pyrimidine) radical cation dimer by the gas phase reaction of pyrimidine with the benzene radical cation at room temperature using the mass-selected ion mobility technique...
February 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28217364/crystal-structures-of-2-4-6-di-amino-pyrimidin-2-yl-sulfan-yl-n-naphthalen-1-yl-acetamide-and-2-4-6-di-amino-pyrimidin-2-yl-sulfan-yl-n-4-fluoro-phen-yl-acetamide
#11
S Subasri, Timiri Ajay Kumar, Barij Nayan Sinha, Venkatesan Jayaprakash, Vijayan Viswanathan, Devadasan Velmurugan
The title compounds, C16H15N5OS, (I), and C12H12FN5OS, (II), are [(di-amino-pyrimidine)-sulfan-yl]acetamide derivatives. In (I), the pyrimidine ring is inclined to the naphthalene ring system by 55.5 (1)°, while in (II), the pyrimidine ring is inclined to the benzene ring by 58.93 (8)°. In (II), there is an intra-molecular N-H⋯N hydrogen bond and a short C-H⋯O contact. In the crystals of (I) and (II), mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers with R2(2)(8) ring motifs...
February 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28217340/a-new-one-dimensional-ni-ii-coordination-polymer-with-a-two-dimensional-supra-molecular-architecture
#12
Kai-Long Zhong
A new one-dimensional Ni(II) coordination polymer of 1,3,5-tris-(imidazol-1-ylmeth-yl)benzene, namely catena-poly[[aqua-(sulfato-κO)hemi(μ-ethane-1,2-diol-κ(2)O:O')[μ3-1,3,5-tris-(1H-imidazol-1-ylmeth-yl)benzene-κ(3)N(3),N(3'),N(3'')]nickel(II)] ethane-1,2-diol monosolvate monohydrate], {[Ni(SO4)(C18H18N6)(C2H6O2)0.5(H2O)]·C2H6O2·H2O} n , was synthesized and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. The Ni(II) cation is coordinated by three N atoms of three different 1,3,5-tris-(imidazol-1-ylmeth-yl)benzene ligands, one O atom of an ethane-1,2-diol mol-ecule, by a sulfate anion and a water mol-ecule, forming a distorted octa-hedral NiN3O3 coordination geometry...
February 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28217328/crystal-structure-of-e-n-1-anthracen-9-yl-methyl-idene-n-4-phenyl-benzene-1-4-di-amine
#13
Md Serajul Haque Faizi, Ashanul Haque, Musheer Ahmad, Irina A Golenya
The title compound, C27H20N2, a Schiff base synthesized via a condensation reaction between anthracene-9-carbaldehyde and N-phenyl-p-phenyl-enedi-amine, crystallizes with three independent mol-ecules in the asymmetric unit. The three mol-ecules have slightly varying overall conformations, all having trans conformations with respect to the C=N bond. In the crystal, the packing features N-H⋯N hydrogen bonds, which connect mol-ecules into chains extending along the c-axis direction, inter-linked by C-H⋯π inter-actions (minimum H⋯Cg = 2...
February 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28217324/crystal-structure-of-22-24-25-trimethyl-8-11-14-trioxa-25-aza-tetra-cyclo-19-3-1-0-2-7-0-15-20-penta-cosa-2-4-6-15-20-16-18-hexaen-23-one
#14
Van Tuyen Nguyen, Hong Hieu Truong, Tuan Anh Le, Anatoly T Soldatenkov, Tuyet Anh Dang Thi, Thi Thanh Van Tran, Natalia Ya Esina, Victor N Khrustalev
The title compound, C24H29NO4, is the product of a Petrenko-Kritchenko condensation of 1,5-bis-(2-formyl-phen-oxy)-3-oxa-pentane, pentan-3-one and methyl-ammonium acetate in ethanol. The mol-ecule has mirror symmetry. The aza-14-crown-3 ether ring adopts a bowl conformation stabilized by a weak intra-molecular C-H⋯O hydrogen bond. The conformation of the C-O-C-C-O-C-C-O-C polyether chain is t-g(+)-t-t-g(-)-t (t = trans, 180°; g = gauche, ±60°). The dihedral angle between the benzene rings fused to the aza-14-crown-4-ether moiety is 72...
February 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28217319/crystal-structure-of-7-15-bis-4-tert-butyl-phen-yl-1-9-di-methyl-hepta-zethrene
#15
Sho Kamata, Sota Sato, Jishan Wu, Hiroyuki Isobe
The title compound, C50H44, 1, was synthesized as a derivative of hepta-zethrene bearing two methyl and two tert-butyl-phenyl substituents, respectively, at the 1,9- and 7,15-positions. The asymmetric unit consists of one half of the mol-ecule, which lies about an inversion centre. Albeit remotely located, the substituents contort the hepta-zethrene plane. The tert-butyl-phenyl substituents stand approximately perpendicular to the core plane, with a dihedral angle of 79.09 (5)° between the phenalene ring system and the substituted benzene ring, and prevent direct inter-molecular contacts of the hepta-zethrene cores...
February 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28215812/indoor-air-pollutants-ventilation-rate-determinants-and-potential-control-strategies-in-chinese-dwellings-a-literature-review
#16
Wei Ye, Xu Zhang, Jun Gao, Guangyu Cao, Xiang Zhou, Xing Su
After nearly twenty years of rapid modernization and urbanization in China, huge achievements have transformed the daily lives of the Chinese people. However, unprecedented environmental consequences in both indoor and outdoor environments have accompanied this progress and have triggered public awareness and demands for improved living standards, especially in residential environments. Indoor pollution data measured for >7000 dwellings (approximately 1/3 were newly decorated and were tested for volatile organic compound (VOC) measurements, while the rest were tested for particles, phthalates and other semi-volatile organic compounds (SVOCs), moisture/mold, inorganic gases and radon) in China within the last ten years were reviewed, summarized and compared with indoor concentration recommendations based on sensory or health end-points...
February 16, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28214590/green-engineered-biomolecule-capped-silver-and-copper-nanohybrids-using-prosopis-cineraria-leaf-extract-enhanced-antibacterial-activity-against-microbial-pathogens-of-public-health-relevance-and-cytotoxicity-on-human-breast-cancer-cells-mcf-7
#17
U Jinu, M Gomathi, I Saiqa, N Geetha, G Benelli, P Venkatachalam
This research focused on green engineering and characterization of silver (PcAgNPs) and copper nanoparticles (PcCuNPs) using Prosopis cineraria (Pc) leaf extract prepared by using microwave irradiation. We studied their enhanced antimicrobial activity on human pathogens as well as cytotoxicity on breast cancer cells (MCF-7). Biofabricated silver and copper nanoparticles exhibited UV-Visible absorbance peaks at 420 nm and 575 nm, confirming the bioreduction and stabilization of nanoparticles. Nanoparticles were characterized by FTIR, XRD, FESEM, and EDX analysis...
February 16, 2017: Microbial Pathogenesis
https://www.readbyqxmd.com/read/28214327/improved-exposure-estimation-in-soil-screening-and-clean-up-criteria-for-volatile-organic-chemicals
#18
George E DeVaull
Soil clean-up criteria define acceptable concentrations of organic chemical constituents for exposed humans. These criteria sum the estimated soil exposure over multiple pathways. Assumptions for ingestion, dermal contact, and dust exposure generally presume a chemical persists in surface soils at a constant concentration level for the entire exposure duration. For volatile chemicals this is an unrealistic assumption. A calculation method is presented for surficial soil criteria which include volatile depletion of chemical for these uptake pathways...
February 18, 2017: Integrated Environmental Assessment and Management
https://www.readbyqxmd.com/read/28213543/functional-characterization-of-a-28-kb-catabolic-island-from-pseudomonas-sp-m1-involved-in-biotransformation-of-%C3%AE-myrcene-and-related-plant-derived-volatiles
#19
Pedro Soares-Castro, Pedro Montenegro-Silva, Hermann J Heipieper, Pedro M Santos
Pseudomonas sp. M1 is able to mineralize highly hydrophobic and recalcitrant compounds such as benzene, phenol and their methylated/halogenated derivatives, as well as the backbone of several monoterpenes. The ability to use such spectrum of compounds as sole carbon source is, most probably, associated with a genetic background evolved under different environmental constraints. The outstanding performance of M1 strain regarding β-myrcene catabolism was elucidated in this work, with focus on the biocatalytical potential of β-myrcene-associated core-code, comprised in a 28-kb genomic island (GI), predicted to be organized in 8 transcriptional units...
February 17, 2017: Applied and Environmental Microbiology
https://www.readbyqxmd.com/read/28212337/synthesis-anti-breast-cancer-activity-and-molecular-docking-study-of-a-new-group-of-acetylenic-quinolinesulfonamide-derivatives
#20
Krzysztof Marciniec, Bartosz Pawełczak, Małgorzata Latocha, Leszek Skrzypek, Małgorzata Maciążek-Jurczyk, Stanisław Boryczka
In this study, a series of regioisomeric acetylenic sulfamoylquinolines are designed, synthesized, and tested in vitro for their antiproliferative activity against three human breast cacer cell lines (T47D, MCF-7, and MDA-MB-231) and a human normal fibroblast (HFF-1) by 4-[3-(4-iodophenyl)-2-(4-nitrophenyl)-2H-5-tetrazolio]-1,3-benzene disulfonate (WST-1) assay. The antiproliferative activity of the tested acetylenic quinolinesulfonamides is comparable to that of cisplatin. The bioassay results demonstrate that most of the tested compounds show potent antitumor activities, and that some compounds exhibit better effects than the positive control cisplatin against various cancer cell lines...
February 16, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
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