Notes

The daytime E250/E365 and SUVA280 in HULIS were close to the nighttime ones, indicating that there was no obvious difference between day and night in HULIS with reference to aromaticity and molecular weight
There were no significant differences in MAE365 and AAE300-400 of HULIS between day and night. In addition, to obtain the main influencing factors of HULIS in winter in Changzhou, the correlation analysis of HULIS-C and other chemical components were conducted. The results show that biomass burning, fossil fuel combustion, factory emissions, and especially secondary formation, were the main influencing factors. Moreover, daytime HULIS were mainly influenced by secondary reaction of anthropogenic precursor contaminants, while nighttime HULIS were affected not only by secondary formation by but by also primary combustion emissions.Tuning the affinity of catechols and salicylic acids towards Al(iii): characterization of Al-chelator interactions.International Physics Center (DIPC), P.

K. 1072, 20080 Donostia, Euskadi, Spain. Due to aluminum's controversial role in neurotoxicity, the goal of chelation therapy, the removal of the toxic metal ion or attenuation of its toxicity by transforming it into less toxic compounds, has attracted considerable interest in the past years. In the present paper we present, validate and apply a state-of-the-art theoretical protocol suitable for the characterization of the interactions between a chelating agent and Al(iii). In particular, we employ a cluster-continuum approach based on Density Functional Theory calculations to evaluate the binding affinity of aluminum for a set of two important families of aromatic chelators: salicylic acids and catechols. Our protocol shows very good qualitative agreement between the computed binding affinities and available experimental stability constants (log β) values for 1 : 1, 1 : 2 and 1 : 3 complexes. Then, we have investigated the nature of the Al-O bond in an enlarged dataset of 27 complexes of 1 : 1 stoichiometry, by means of the QTAIM and Energy Decomposition Analysis (EDA).

Quite interestingly, we have found that although the Al-O interaction is mainly electrostatic, there is a small but significant degree of covalency that explains the modulation of binding affinities in both families of compounds by the addition of electron donating (CH3, OCH3) or withdrawing (NO2, CF3) substituents. 6-butyl-n-hydroxynaphthimide trifluoromethanesulfonic acid as a Catalyst in Organic Transformations of aromaticity and the mechanisms of action of the different functional groups were also evaluated. Finally, we have analyzed the competition between Al(iii) and proton toward the binding of these chelators, giving a rationalization of the different trends found experimentally between log β and the amount of free aluminum in solution in the presence of a given ligand (p[Al]). In summary, we propose a validated and comprehensive computational protocol that can provide a valuable help toward the design and tuning of new efficient aluminum chelators.Monocyclic aromatic compounds B(n)Rg(n)((n-2)+) of boron and rare gases.The monocyclic compounds (BRg)3+(D3h), (BRg)42+(D4h), (BRg)53+(D5h) and (BRg)64+(D6h) formed between boron and rare gases Rg (He-Rn) are theoretically predicted to be stable structures and have π-aromaticity with a delocalized nc-2e π-system. For heavier rare gases Ar-Rn, the B-Rg bond energy is quite high and ranges from 15 to 96 kcal mol-1, increasing with the ring size and the atomic number of rare gases; the B-Rg bond length is close to the sum of covalent radii of B and Rg atoms; NBO and AIM analyses show that the B-Rg bonds for Ar-Rn have a typical covalent character.

The B-Rg bond is stabilized mainly by σ-donation from the valence p orbital of Rg to the vacant valence orbital of the boron ring. We searched for a large number of isomers for the systems of Ar and found that the titled monocyclic compounds (BAr)3+(D3h), (BAr)42+(D4h) and (BAr)53+(D5h) should be global energy minima. For (BAr)64+ the global energy minimum is an octahedral caged structure, but the titled monocyclic compound is the secondary stable local energy minimum. Learn more and thermodynamic stability of the ring BnRgn(n-2)+ cations indicate that these rare gas compounds Source and Biological Response of Biochar Organic Compounds Released into Water; Relationships with Bio-Oil Composition and Carbonization Degree.University of Bologna , via S. Alberto 163, I-48123 Ravenna, Italy.Crew Building, Alexander Crum Brown Road, Edinburgh, United Kingdom.

Building, King's Buildings, West Mains Road, Edinburgh, United Kingdom.UMSICHT, Institute Branch Sulzbach-Rosenberg, An der Maxhütte 1, 92237 Water-soluble organic compounds (WSOCs) were extracted from corn stalk biochar produced at increasing pyrolysis temperatures (350-650 °C) and from the corresponding vapors, collected as bio-oil. WSOCs were characterized by gas chromatography (semivolatile fraction), negative electron spray ionization high resolution mass spectrometry (hydrophilic fraction) and fluorescence spectroscopy.
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