Comparison of quantum chemistry calculation methods of nucleic acid base-quartets

Nine base-quartets were calculated by six semi-empirical methods and ab initio Hartree-Fork method using STO-3G basis set. The results showed that PM3 method can be use to calculate base quartets, the results of PM3 calculations are close to the ab initio

Synthesis and quantum-chemistry analysis on novel triazole compounds containing ester group

Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, H-1 NMR and IR analyses, and optimized by means of DFT (Density Functional Theory) method at the B3LYP/6-31G* level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantumchemical parameters, V, LogP, MR and E-HOMO are shown to be the important relative factors which affect FA of the title compounds.

Sedimentation rates, nitrogen and phosphorus retentions in the largest urban Lake Donghu, China

Sediment core samples were collected in the largest urban Lake Donghu (Stations I and II) in China, and the activities of Pb-210, Ra-226 and Cs-137 were measured by gamma-ray spectrometry. The sedimentation rates, calculated by 210Pb constant rate of supply (CRS) model, ranged from 0.11 to 0.65 (average 0.39) cm(.)y(-1) at Station I, and from 0.21 to 0.78 (average 0.46) cm(.)y(-1) at Station II. Sedimentation rate calculated by Cs-137 as a time marker was 0.55 cm(.)y(-1) at Station II. Based on the average sedimentation rate, we obtained 769 and 147 t(.)y(-1) for nitrogen and phosphorus retentions in Lake Donghu sediments, respectively.

Chemical species of iodine in some seaweeds II. Iodine-bound biological macromolecules

The distribution of iodine in various biological macromolecules in Sargassum kjellmanianum was studied using neutron activation analysis combined with chemical and biochemical separation techniques. The results indicate that iodine is mainly bound with protein, part of iodine with pigment and polyphenol, and little with polysaccharides, such as algin, fucoidan and cellulose. This result is significant for the mechanism of enriching iodine of algae and utilization of alga iodine.

Studies on two coordination polymers [M(mu(4)-pz25dc)](n) (M = Cd or Zn, pz25dc=pyrazine-2,5-dicarboxylato) with three-dimensional pillared-layer three-nodal framework: Synthesis, structural characterization, strong optical non-linearities and optical limiting properties

Two isomorphous new candidates [M(mu(4)-pz25dc)](n) (M = Cd, 1; Zn, 2; pz25dc = pyrazine-2,5-dicarboxylato)for nonlinear optical (NLO) materials have been synthesized hydrothermally and characterized crystallographically as pillared-layer three-nodal frameworks with one four-connected metal nodes and two crystallographically different four-connected ligand nodes. Their optical non-linearities are measured by the Z-Scan technique with an 8 ns pulsed laser at 532 nm. These two coordination polymers both exhibit strong NLO absorptive abilities [alpha(2) = (63 +/- 6) x 10 (12) mW (1) 1, ( 46 +/- 6) x 10 (11) mW (1) 2] and effective self-focusing performance [n(2) = (67 +/- 5) x 10 (18) 1, (13 +/- 3) x 10 (18) m(2) W (1) 2] in 1.02 x 10 (4) 1 and 1.05 x 10 (4) mol dm (3) 2 DMF solution separately. The values of the limiting threshold are also measured from the optical limiting experimental data. The heavy atom effect plays important role in the enhancement of optical non-linearities and optical limiting properties. (C) 2009 Elsevier B. V. All rights reserved.

Unprecedented 5,5-connected (4(7)center dot 6(3)) (4(8)center dot 6(2)) structural topology: A lead biphosphonate with double layered structure

A new lead(II) phosphonate, Pb[(PO3)(2)C(OH)CH3]center dot H2O (1) was hydrothermally synthesized and characterized by IR, elemental analysis, UV, TGA, SEM, and single crystal X-ray diffraction analysis. X-ray crystallographic study showed that complex 1 has a two-dimensional double layered hybrid structure containing interconnected 4- and 12-membered rings and shows an unusual (5,5)-connected (4(7) . 6(3)) (4(8) .6(2)) topology. (C) 2008 Elsevier B.V. All rights reserved.

Synthesis and luminescence properties of hybrid organic-inorganic transparent titania thin film activated by in-situ formed lanthanide complexes

Stable transparent titania thin films were fabricated at room temperature by combining thenoyltrifluoroacetone (TTFA)-modified titanium precursors with amphiphilic triblock poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO, P123) copolymers. The obtained transparent titania thin films were systematically investigated by IR spectroscopy, PL emission and excitation spectroscopy and transmission electron microscopy. IR spectroscopy indicates that TTFA coordinates the titanium center during the process of hydrolysis and condensation. Luminescence spectroscopy confirms the in-situ formation of lanthanide complexes in the transparent titania thin film.

New organic-inorganic perovskite materials with different optical properties modulated by different inorganic sheets

New organic-inorganic perovskites with different PbBr perovskite sheets stabilized by 3- or 4-an-tidinopyridine were synthesized and structurally characterized. 4-Amidinopyridine constructs < 001 >-oriented perovskite with inorganic sheets made up of typical corner-sharing octahedra of PbBr2. Analogous chemistry in the presence of 3-amidinopyridine under the same conditions results in an unusual hybrid perovskite with the inorganic sheets showing a novel framework including both corner-sharing and edge-sharing PbBr2, which is different from any previously reported ones.

Synthesis, structure and optical properties of new organic-inorganic haloplumbates complexes (C5H10N3)PbX4 (X = Br, Cl), (C2H2N4)PbBr3

Layered organic-inorganic composite materials (C5H10N3)PbX4 (X = Br 1, Cl 2) containing histaminium dications were grown via a solution-cooling process, and their structure and optical properties were determined. The organic ligand-histaminium introduced into the corner-sharing octahedra of the 'PbX4- layer' contains both primary ammonium and imidazolium different from the traditionally primary amine found in this system. As comparison, another analogous amine of 3-amino-1,2,4-triazol was used as ligand to coordinate with PbBr2 in acid solution. A novel complex (C2H2N4)PbBr3 (3) was obtained with zigzag PbBr2 chains different from the PbX4 layer in compound as 1 and 2. The hybrid (C5H10N3)PbX4 show exciton absorption at 339 nm for X = Cl and 419 nm for X = Br with the corresponding emission at 360 and 436 nm, respectively. The different PbBr2 chain structure of compound 3 does not show photo luminescence.

Enhanced response induced by polyelectrolyte-functionalized ionic liquid in glucose biosensor based on sol-gel organic-inorganic hybrid material

In this work, a polyelectrolyte-functionalized ionic liquid (PFIL) was firstly incorporated into a sol-gel organic-inorganic hybrid material (PFIL/sol-gel). This new composite material was used to immobilize glucose oxidase on a glassy carbon electrode. An enhanced current response towards glucose was obtained, relative to a control case without PFIL. In addition, chronoamperometry showed that electroactive mediators diffused at a rate 10 times higher in the apparent diffusion coefficient in PFIL-containing matrices. These findings suggest a potential application in bioelectroanalytical chemistry.

Barycenter of energy of lanthanide 4f(N)-(1)5d configuration in inorganic crystals

A semiempirical method for the evaluation of the barycenter of energy of 4f(N-1)5d configurations is presented. The environmental factors affecting the barycenter are given to be the bond volume polarization, fractional covalence of the chemical bond between the central ion and the nearest anion, and presented charge of the nearest anion in the chemical bonds. The barycenter energies of 4f(N-1)5d configurations of Eu2+ and Ce3+ are calculated in various crystals, and the results are in good agreement with the experimental values. A relationship is found between the barycenter of energy of the 4f(N-1)5d configuration on Eu2+ method offers the advantage of applicability to a broad class of luminescence materials and initiates a link between macroscopic properties and microscopic structure.

Preparation and the investigation of its electrochemical and photoluminescent characteristics of organic-inorganic hybrid multilayers containing europium-substituted heteropolytung state

Photoluminescent multilayers were fabricated by layer-by-layer deposition between europium-substituted heteropolytungstate K-13 [Eu(SiW11O39)(2)].28H(2)O (denoted ESW) and a cationic polymer of quaternized poly(4-vinylpyridine) partially complexed with osmium bis(2,2'-bipyridine) (denoted as QPVP-Os) on glassy carbon and quartz substrates. The resulting photoluminescent organic-inorganic hybrid multilayers were characterized by electrochemical impedance spectroscopy, UV-Vis absorption spectrometry, cyclic voltammetry and photoluminescence spectra. Electrochemical impedance spectroscopy, UV-Vis absorption spectrometry and cyclic voltammetry results demonstrated that the multilayers were regular growth each layer adsorption. The photoluminescent properties of the films at room temperature were investigated to show the characteristic Eu3+ emission pattern of D-5(0) --> (7) F-j.

Novel < 110 >-oriented organic-inorganic perovskite compound stabilized by N-(3-aminopropyl) imidazole with improved optical properties

In the organic-inorganic perovskites family, the < 100 >-oriented type has been extensively investigated as a result of its unique magnetic, optical, and electrical properties, and only one type of < 110 >-oriented hybrid perovskite stabilized by methylammonium and iodoformamidinium cations or the latter themselves has been known so far. In this paper, another novel < 110 >-oriented organic-inorganic perovskite (C6H13N3)-PbBr4 (compound 1) has been prepared by reacting N-(3-aminopropyl)imidazole (API) with PbBr2 in hydrobromic acid. The crystal structure is determined, which indicates that the perovskite is stabilized by API. The introduction of the optically active organic ligand API into the hybrid perovskite results in a red shift and a great enhancement of photoluminescence in the perovskite with respect to organic ligand API itself. These results have been explained according to calculation based on density-functional theory. Moreover, the excellent film processing ability for the perovskite (C6H13N3)PbBr4 together with the improved optical properties makes it have potential application in optoelectronic devices.