In this paper we examine a series of hydrocarbons with structural features which cause a weakening of the C-H bond. We use theoretical calculations to explore whether the carbon-centered radicals R(*) which are created after breaking the bond can be stabilized enough so that they resist the addition of molecular oxygen, i.e. where the reaction R(*) + O(2) --> ROO(*) becomes energetically unfavo...

The B3LYP/6-311+G(d)-SDD method, which considers the relativistic effect of bromine, was adopted for the calculations of the selected polybrominated diphenyl ethers (PBDEs) in the present study, in which the B3LYP/6-311+G(d) method was also applied. The calculated values and experimental data for structural parameters of the selected PBDEs were compared to find the suitable theoretical methods ...

Abstract Isoflavones possessing several weak acidic hydroxyl groups can undergo successive deprotonations in aqueous solutions. Therefore, their antioxidant properties cannot be ascribed only to the neutral forms but also corresponding phenoxide anions. It was already confirmed that isoflavones prefer formation of dianions solution. For eight and preferred (poly)deprotonated forms, thermochemis...

Understanding the fine balance between changes of entropy and enthalpy and the competition between a guest and water molecules in molecular binding is crucial in fundamental studies and practical applications. Experiments provide measurements. However, illustrating the binding/unbinding processes gives a complete picture of molecular recognition not directly available from experiments, and comp...

Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is ultimate goal numerous theoretical and experimental studies. It known that positive electrostatic potential above central areas molecular surface related to high molecules. Coordination compounds offer additional structural features can be used for adjustment values this class HEM compounds. By a careful combinatio...

Pseudomonas aeruginosa is a good environmental microorganism capable of degrading decabromodiphenyl ether (BDE-209). This paper studied the effect of Cu2+ and humic acid (HA) extracted from e-waste contaminated soils on biodegradation of BDE-209 by P. aeruginosa. The adsorption isotherms of Cu2+ on HA, the crude enzyme activity, cell surface morphology, and biodegradation pathway were also inve...

In this study the enthalpies of dissociation for pure methane and pure carbon dioxide was calculated using a hydrate equilibrium data obtained in this study. The enthalpy of dissociation was determined using Clausius-Clapeyron equation. The results were compared with the values reported in literature obtained using various techniques. Keywords—Enthalpies of dissociation, methane, carbon dioxide...

Low-carbon number alcohols (LCNAs) are important platform molecules that can be derived from many resources, such as coal, oil, natural gas, biomass, and CO2, creating a route to value-added chemicals fuels. Semiconductor photocatalysis provides novel method for converting LCNAs into variety of downstream products. Photocatalysis is initiated by light-excited charge carriers highly oxidative re...

BACKGROUND The rapid access to intrinsic physicochemical properties of molecules is highly desired for large scale chemical data mining explorations such as mass spectrum prediction in metabolomics, toxicity risk assessment and drug discovery. Large volumes of data are being produced by quantum chemistry calculations, which provide increasing accurate estimations of several properties, e.g. by ...