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Qiaoli Hao, Xulan Deng, Jinyou Long, Yanmei Wang, Bumaliya Abulimiti, Bing Zhang
Ultrafast electronic relaxation processes following two photoexcitation of 400nm in p-Fluorotoluene (pFT) have been investigated utilizing time-resolved photoelectron imaging coupled with time-resolved mass spectroscopy. Cascaded electronic relaxation processes started from the electronically excited S2 state are directly imaged in real time and well characterized by two distinct time constants of ~85±10fs and 2.4±0.3ps. The rapid component corresponds to the lifetime of the initially excited S2 state, including the structure relaxation from the Franck-Condon region to the conical intersection of S2/S1 and the subsequent internal conversion to the highly excited S1 state...
April 19, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Georges Saliba, Rawad Saleh, Yunliang Zhao, Albert A Presto, Andrew T Lambe, Bruce Frodin, Satya Sardar, Hector Maldonado, Christine Maddox, Andrew A May, Greg T Drozd, Allen H Goldstein, Lynn M Russell, Fabian P Hagen, Allen L Robinson
Recent increases in the Corporate Average Fuel Economy standards have led to widespread adoption of vehicles equipped with gasoline direct injection (GDI) engines. Changes in engine technologies can alter emissions. To quantify these effects, we measured gas- and particle-phase emissions from eighty-two light duty gasoline vehicles recruited from the California in-use fleet tested on a chassis dynamometer using the cold-start unified cycle. The fleet included 15 GDI vehicles, including 8 GDIs certified to the most stringent emissions standard, super-ultra-low-emission vehicles (SULEV)...
April 25, 2017: Environmental Science & Technology
Erin P Stuckert, Christopher J Miller, Ellen R Fisher
As the final piece of a broader study on structure-property-performance of SnO<sub>2</sub> sensors, this study examines the performance of sensors created from tin (IV) oxide (SnO2) nanowires and nanoparticles as a function of temperature for untreated (UT) devices as well as those treated using Ar/O<sub>2</sub> and H<sub>2</sub>O plasmas. Nanoparticle and nanowire sensors were exposed to air, carbon monoxide (CO), or benzene (C<sub>6</sub>H<sub>6</sub>) to determine sensor response (R<sub>air</sub>/R<sub>gas</sub>) and sensitivity (R<sub>air</sub>/R</sub><sub>gas</sub> > 1 or R<sub>gas</sub>/R<sub>air</sub> > 1)...
April 25, 2017: ACS Applied Materials & Interfaces
Juanli Zhang, Shanren Li, Xingkang Wu, Zhixing Guo, Chunhua Lu, Yuemao Shen
Ten new benzenic ansamycins, 5,10-seco-neoansamycins A-J (1-10), were isolated from the nam7-disrupted mutant strain SR201nam1OEΔnam7. These are the benzenic counterparts of the neoansamycins, which provide direct evidence that the putative hydroxylase Nam7 is involved in the formation of naphthalenic ring in neoansamycin biosynthesis and connect benzenic and naphthalenic ansamycins for the first time.
April 25, 2017: Organic Letters
Shota Fujino, Minoru Yamaji, Hideki Okamoto, Toshiki Mutai, Isao Yoshikawa, Hirohiko Houjou, Fumito Tani
We studied the photoproducts of 1-(n-phenanthryl)-2-(m-phenanthryl)ethenes (nEm; n, m = 1, 3 and 9) for understanding photocyclization patterns based on NMR spectroscopy. The crystal structures of the photoproducts were analyzed by X-ray crystallography, and the photophysical features of the photocyclized molecules were investigated based on emission and transient absorption measurements. Phenanthrene derivatives substituted at the 1- and 3-positions were prepared for synthesizing nEm by photocyclization of stilbene derivatives...
April 25, 2017: Photochemical & Photobiological Sciences
Shenghui Wei, Weiheng Huang, Fengmei Su, Xiaoliang Tang, Ningdong Huang, Liangbin Li
We report diverse meso-phase arrangements of supra-molecular nanotubes assembled by ionic benzene-1,3,5-tricarboxamide (BTA) molecules in water; their transition pathway and equilibrium structure are controlled by the helical structure. Besides, the different sensitivity to the condition of initial solutions is revealed for the final rectangular phase and the intermediate phase.
April 25, 2017: Soft Matter
See Mun Lee, Nathan R Halcovitch, Mukesh M Jotani, Edward R T Tiekink
In the title isonicotinohydrazide hydrate, C14H12BrN3O2·H2O {systematic name: N'-[(1E)-1-(5-bromo-2-hy-droxy-phen-yl)ethyl-idene]pyridine-4-carbohydrazide monohydrate}, the central CN2O region of the organic mol-ecule is planar and the conformation about the imine-C=N bond is E. While an intra-molecular hy-droxy-O-H⋯N(imine) hydrogen bond is evident, the dihedral angle between the central residue and the benzene rings is 48.99 (9)°. Overall, the mol-ecule is twisted, as seen in the dihedral angle of 71...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Huma Bano, Shafqat Hussain, Khalid M Khan, Shahnaz Perveen, Sammer Yousuf
In the title compound, C15H10BrN3O2S, the dihedral angles between the 1,3,4-oxa-diazole ring and the 3-pyridinyl and bromo-benzene rings are 12.17 (15) and 18.74 (15)°, respectively. In the crystal, the mol-ecules are linked into [100] chains by way of C-H⋯O, C-H⋯N, C-H⋯S hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H⋯H (19.5%), N⋯H (17.3%), C⋯H (15.5%), Br⋯H (11.7%), and O⋯H (11.0%) inter-actions.
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Diana Peña-Solórzano, Burkhard König, Cesar A Sierra, Cristian Ochoa-Puentes
In the title compound, C25H16N2O2, the quinoline ring system is essentially planar, with a maximum deviation of 0.030 (1) Å, and forms a dihedral angle of 20.9 (1)° with benzoyl benzene ring. The unsubstituted phenyl ring forms dihedral angles of 52.7 (1)° with the quinoline ring system and 54.1 (1)° with the ethynyl-substituted benzene ring. The mol-ecule contains an intra-molecular bifurcated N-H⋯(O,N) hydrogen bond, forming S(5) and S(6) rings, which may influence the conformation of the mol-ecule...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
James L Wardell, Mukesh M Jotani, Edward R T Tiekink
In the anion of the title salt hydrate, H5N2(+)·C7H5N2O4(-)·2H2O, the carboxyl-ate and nitro groups lie out of the plane of the benzene ring to which they are bound [dihedral angles = 18.80 (10) and 8.04 (9)°, respectively], and as these groups are conrotatory, the dihedral angle between them is 26.73 (15)°. An intra-molecular amino-N-H⋯O(carboxyl-ate) hydrogen bond is noted. The main feature of the crystal packing is the formation of a supra-molecular chain along the b axis, with a zigzag topology, sustained by charge-assisted water-O-H⋯O(carboxyl-ate) hydrogen bonds and comprising alternating twelve-membered {⋯OCO⋯HOH}2 and eight-membered {⋯O⋯HOH}2 synthons...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Hai Le Thi Hong, Thao Nguyen Thu, Hien Nguyen, Luc Van Meervelt
In the title complexes, trans-(2-amino-pyridine-κN)di-chlorido-{4-eth-oxy-carbonyl-meth-oxy-3-meth-oxy-1-[(2,3-η)-prop-2-en-1-yl]benzene}-platinum(II), [PtCl2(C5H6N2)(C14H18O4)], (I), and (2-amino-pyridine-κN)chlorido{5-eth-oxy-car-bon-yl-meth-oxy-4-meth-oxy-1-[(2,3-η)-prop-2-en-1-yl]phenyl-κC(1)}-platinum(II), [Pt(C14H17O4)Cl(C5H6N2)], (II), the central Pt(II) metal atom displays a distorted square-planar coordination, with the Pt(II) atom coordinated by the pyridine N atom, the C=C double bond of the eugenol ligand and two Cl atoms for (I) or one Cl atom and a C atom of the phenyl ring for (II)...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Md Serajul Haque Faizi, Ashanul Haque, Necmi Dege, Syed Imran Hasan, Mustafa Dege, Valentina A Kalibabchuk
In the title biphenyl derivative, C12H9N3O4, the dihedral angle between the benzene rings is 52.84 (10)°. The nitro group attached to the benzene ring is inclined to the ring by 4.03 (2)°, while the nitro group attached to the amino-substituted benzene ring is inclined to the ring by 8.84 (2)°. In the crystal, mol-ecules are linked by two pairs of N-H⋯O hydrogen bonds, forming chains propagating along [101]. Within the chains, these N-H⋯O hydrogen bonds result in the formation of R2(2)(20) and R2(2)(14) ring motifs...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Rajesh Kumar, Shafqat Hussain, Khalid M Khan, Shahnaz Perveen, Sammer Yousuf
In the title compound, C16H10Cl2N2O2S, the dihedral angles formed by the chloro-substituted benzene rings with the central oxa-diazole ring are 6.54 (9) and 6.94 (8)°. In the crystal, C-H⋯N hydrogen bonding links the mol-ecules into undulating ribbons running parallel to the b axis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H⋯C (18%), H⋯H (17%), H⋯Cl (16.6%), H⋯O (10.4%), H⋯N (8.9%) and H⋯S (5.9%) inter-actions.
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Svetlana N Ivashevskaya
The crystal structure of Pigment Red 254 [P.R. 254, C18H10Cl2N2O2; systematic name: 3,6-bis-(4-chloro-phen-yl)-2,5-di-hydro-pyrrolo-[3,4-c]pyrrole-1,4-dione] was solved from laboratory X-ray powder diffraction data using the simulated annealing method followed by Rietveld refinement because the very low solubility of the pigment in all solvents impedes the growth of single crystals suitable for X-ray analysis. The mol-ecule lies across an inversion center. The dihedral angle between the benzene ring and the pyrrole ring in the unique part of the mol-ecule is 11...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Alejandro Manchado, Mateo M Salgado, Álvaro Vicente, David Díez, Francisca Sanz, Narciso M Garrido
The title compound, C22H25NO5, was prepared by CAN [cerium(IV) ammonium nitrate] oxidation of the corresponding β-lactam. The dihedral angle between the benzene rings is 13.3 (4)° and the C-N-C(=O)-C torsion angle is 176.1 (6)°. In the crystal, amide-C(4) N-H⋯O and reinforcing C-H⋯O hydrogen bonds link the mol-ecules into infinite [010] chains. Further C-H⋯O hydrogen bonds cross-link the chains in the c-axis direction.
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Glen G Briand, Andreas Decken, Courtney M Dickie, Gregory MacNeil
The dinuclear title compound, [In2(CH3)2(C7H7S)4] or [Me(2-MeC6H4S)In-μ-(2-MeC6H4S)2InMe(2-MeC6H4S)], was prepared from the 1:2 reaction of Me3In and 2-MeC6H4SH in toluene. Its crystal structure exhibits a four-membered In2S2 ring core via bridging (2-MeC6H4S) groups. The dimeric units are further associated into a one-dimensional polymeric structure extending parallel to the a axis via inter-molecular In⋯S contacts. The In atoms are then in distorted trigonal-bipyramidal CS4 bonding environments.
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
S Subasri, Timiri Ajay Kumar, Barij Nayan Sinha, Venkatesan Jayaprakash, Vijayan Viswanathan, Devadasan Velmurugan
The title compounds, C12H12ClN5OS, (I), and C12H12ClN5OS, (II), are 2-[(di-amino-pyrimidin-2-yl)sulfan-yl]acetamides. Compound (II), crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In each of the mol-ecules, in both (I) and (II), an intra-molecular N-H⋯N hydrogen bond forms an S(7) ring motif. The pyrimidine ring is inclined to the benzene ring by 42.25 (14)° in (I), and by 59.70 (16) and 62.18 (15)° in mol-ecules A and B, respectively, of compound (II). In the crystal of (I), mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers with an R2(2)(8) ring motif...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
Chunting Li, Ruijun Pan, Peiyong Li, Qinghua Guan, Junping Ao, Kai Wang, Li Xu, Xiaofei Liang, Xin Jin, Chuan Zhang, Xinyuan Zhu
In clinic, numeration of circulating tumor cells (CTCs) plays a critical role in cancer diagnosis and treatment but conventional CTC identification and counting that rely on specific antibodies to characterize cell's surface antigens are costive and with limitations. Importantly, false positive or negative results may be occurred due to the high heterogeneity and epithelial-mesenchymal transition (EMT) of CTCs. Herein we demonstrated a novel and effective CTC detecting nanoprobe that could rapidly response to the high level of endogenous H2O2 of CTCs and report the signal through fluorescence emission...
April 22, 2017: Analytical Chemistry
Johannes Ingenmey, Michael von Domaros, Barbara Kirchner
The quantum cluster equilibrium method is applied to model binary systems of molecular solvents. We minimize the computational effort as well as the experimental input and present the results obtained for the completely miscible acetonitrile/acetone, benzene/acetone, and water/acetone systems, as well as for the hardly miscible water/benzene system. Only clusters of sizes up to n = 3 are applied and these are optimized employing the low-cost functional PBEh-3c. The thermodynamic functions of the pure liquids are in reasonable agreement with experiments...
April 21, 2017: Journal of Chemical Physics
Alessandra Souza Barbosa, Márcio H F Bettega
In this work, we revisit the low-energy electron scattering by benzene. We employed the Schwinger multichannel method implemented with pseudopotentials to carry out systematic cross section calculations with different schemes of polarization for the resonant and the totally symmetric irreducible representations within the D2h symmetry group. We present integral and differential cross sections for incident electron energies up to 12 eV and discuss the shape resonances and the presence of a Ramsauer-Townsend minimum and a virtual state in the former...
April 21, 2017: Journal of Chemical Physics
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