Notes

OBJECTIVE: Fit the original and related models to a larger data set with a wider range of exposure conditions and assess agreement between observed and MATERIALS AND METHODS: Existing individual E-R data for 23 human controlled ozone exposure studies with a wide range of concentrations, activity levels, and exposure patterns have been obtained
The data were fit to the original model and to a version of the model that contains a threshold below which no response occurs using a statistical program for fitting nonlinear mixed models.RESULTS: Mean predicted FEV₁ responses and the predicted proportions of individuals experiencing FEV₁ responses greater than 10, 15, and 20% were found to be in agreement with observed responses across a wide range of exposure conditions for both models. The threshold model, however, provided a better fit to the data than the original, particularly at the lowest levels of exposure.CONCLUSION: The models identified in this manuscript predict population FEV₁ response characteristics for 18-35-year-old individuals exposed to ozone over a wide range of conditions and represent a substantial improvement over earlier E-R models. Because of its better fit to the data, particularly at low levels of exposure, the threshold model is likely to provide more accurate estimates of risk in future risk assessments of ozone-induced FEV₁ effects.Core-modified rubyrins containing dithienylethene moieties.

of Microstructures, School of Chemistry and Chemical Engineering, Nanjing Science, Tohoku University, Sendai, 980-8578 (Japan).Two stable core-modified rubyrins bearing one and two dithienylethene (DTE) units (1 and 2) have been synthesized. With one "closed-form" DTE unit, 1 shows aromaticity associated with its conjugated circuit of 26 π-electrons. In contrast, rubyrin 2 containing one "open-form" DTE unit has nonaromatic © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim0002/1521-3773(20010119)40:2<455::AID-ANIE455>3.CO;2-N.The full NMR assignment by the INADEQUATE method clarifies the reduced aromaticity of the C706- ion (see picture; a-e indicate the five different carbon environments) relative to the neutral system, as well as the charge delocalization pattern.

The reduction process was carried out with lithium in the presence of corannulene, which acts as an "electron shuttle".© 2001 WILEY-VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany.Restricted rotation due to the lack of free space within a capsule translates into product selectivity: photochemistry of cyclohexyl phenyl ketones within a The rotational mobility of organic guest molecules when included within a confined capsule is restricted and this feature could be translated into product selectivity as established with the photochemical behavior of cyclohexyl phenyl This paper presents a theoretical study of the effects of substituents (F, Cl, Br, CH3, and CN) on the aromaticity of borazine (B3N3H6), using density functional theory (DFT) and the Hartree-Fock (HF) method. The calculations to optimize the geometries, structural properties, and vibrational frequencies were performed using the same 6-311G(d,p) and 6-311++G(d,p) basis sets, comparing the methods with experimental results. In the analysis of the NICSZZ values, it was found that that replacing the hydrogen atoms by halogen atoms (F, Cl, and Br) and CH3 reduced the aromaticity of the borazine molecule, while use of the CN group resulted in NICSZZ values (0-2 Å) very close to those of borazine, presenting the following order of increasing aromaticity: B3N3H3-(Br)3 < B3N3H3-(Cl)3 < B3N3H3-(F)3 < B3N3H3-(CH3)3 < B3N3H6 ~ B3N3H3-(CN)3.

All the spectra of the compounds showed only the presence of transition peaks distant from the UV region, reflecting the large energy difference between the HOMO and LUMO orbitals. After the substitution of the borazine ring, all the compounds presented an intensification of the spectrum, with a shift of the maximum absorbance toward red, indicative of a bathochromic effect. There was a direct inverse relation between the energy gap and the Metal-metal bonding and aromaticity in [M2(NHCHNH)3]2 (μ-E)2 (E = O, S; M = Nb, The nature of M-M bonding and aromaticity of [M2(NHCHNH)3]2(μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh) was investigated using atoms in molecules (AIM) theory, electron localization function (ELF), natural bond orbital (NBO) and molecular orbital analysis. These analyses led to the following main conclusions: in [M2(NHCHNH)3]2(μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh), the Nb-Nb, Ru-Ru, and Rh-Rh bonds belong to "metallic" bonds, whereas Mo-Mo and Tc-Tc drifted toward the "dative" side; all these bonds are partially covalent in character. The Nb-Nb, Mo-Mo, and Tc-Tc bonds are stronger than Ru-Ru and Rh-Rh bonds. Light-Induced Acid Source -M bonds in [M2(NHCHNH)3]2(μ-S)2 are stronger than those in [M2(NHCHNH)3]2(μ-O)2 molecules, except [Ru2(NHCHNH)3]2(μ-O)2, are aromaticity molecules. O-bridged compounds have more aromaticity than S-bridged compounds.

Seebio Light-Induced Acid Source , and right electron localization function (ELF) isosurface of [M2(NHCHNH)3]2(μ-E)2(E = O, S; M = Nb, Mo, Tc, Ru, Rh).π-Conjugated aromatics based on truxene: synthesis, self-assembly, and Bioorganic Chemistry, Molecular Engineering of Ministry of Education, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, P.R.
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