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Evaluation of the Dependence of Aqueous Solubility of Nitro Compounds on Temperature and Salinity: A COSMO-RS Simulation

Abstract (Expand)

The solubility in pure and saline water at various temperatures was calculated for selected nitro compounds (nitrobenzene, 1,3,5-trinitrobenzene, 2-nitrotoluene, 3-nitrotoluene, 4-nitrotoluene, … 2,4-dinitrotoluene, 2,6-dinitrotoluene, 2,3-dinitrotoluene, 3,4-dinitrotoluene, 2,4,6-trinitrotoluene) using the Conductor-like Screening model for Real Solvents (COSMO-RS). The results obtained were compared with experimental values. The COSMO-RS predictions have shown high accuracy in reproducing the trends of aqueous solubilities for both temperature and salinity. The proposed methodology was then applied to predict the aqueous solubilities of 19 nitro compounds in the temperature range of 5–50 °C in saline solutions. The salting-out parameters of the Setschenow equation were also calculated. The predicted salting-out parameters were overestimated when compared to the measured values, but these parameters can still be used for qualitative estimation of the trends.

Authors: Yana A. Kholod, Ganna Gryn’ova, Leonid Gorb, Frances C. Hill, Jerzy Leszczynski

Date Published: 1st Apr 2011

Publication Type: Journal

Structural Basis for the Varying Propensities of Different Amino Acids To Adopt the Collagen Conformation

Abstract

Not specified

Authors: Raman S. Sundar, R. Gopalakrishnan, R. C. Wade, V. Subramanian

Date Published: 24th Mar 2011

Publication Type: Journal

Receptor flexibility in small-molecule docking calculations

Abstract

Not specified

Authors: Daria B. Kokh, Rebecca C. Wade, Wolfgang Wenzel

Date Published: 1st Mar 2011

Publication Type: Journal

A Quantitative, Real-Time Assessment of Binding of Peptides and Proteins to Gold Surfaces

Abstract

Not specified

Authors: Ori Cohavi, Dana Reichmann, Renne Abramovich, Alexander B. Tesler, Giuliano Bellapadrona, Daria B. Kokh, Rebecca C. Wade, Alexander Vaskevich, Israel Rubinstein, Gideon Schreiber

Date Published: 24th Jan 2011

Publication Type: Journal

Virtual Screening Identification of Nonfolate Compounds, Including a CNS Drug, as Antiparasitic Agents Inhibiting Pteridine Reductase

Abstract

Not specified

Authors: Stefania Ferrari, Federica Morandi, Domantas Motiejunas, Erika Nerini, Stefan Henrich, Rosaria Luciani, Alberto Venturelli, Sandra Lazzari, Samuele Calò, Shreedhara Gupta, Veronique Hannaert, Paul A. M. Michels, Rebecca C. Wade, M. Paola Costi

Date Published: 13th Jan 2011

Publication Type: Journal

A-R-E: The Author-Review-Execute Environment

Abstract (Expand)

The Author-Review-Execute (A-R-E) is an innovative concept to offer under a single principle and platform an environment to support the life cycle of an (executable) paper; namely the authoring of the … paper, its submission, the reviewing process, the author's revisions, its publication, and finally the study (reading/interaction) of the paper as well as extensions (follow ups) of the paper. It combines Semantic Wiki technology, a resolver that solves links both between parts of documents to executable code or to data, an anonymizing component to support the authoring and reviewing tasks, and web services providing link perennity.

Authors: Wolfgang Müller, Isabel Rojas, Andreas Eberhart, Peter Haase, Michael Schmidt

Date Published: 2011

Publication Type: Journal

Revising the Mechanism of Polymer Autooxidation

Abstract (Expand)

The basic scheme for autooxidation of polymers, originally developed by Bolland, Gee and co-workers for rubbers and lipids, is now widely applied to all types of polymeric materials. According to their … scheme, the reaction that makes this process autocatalytic, referred to as the propagation step, is a hydrogen abstraction from the next substrate by the peroxyl radical (ROO˙ + RH → ROOH + R˙). In this study, using advanced quantum-chemical methods, we have shown that this step is actually characterised by largely positive Gibbs free energy (10–65 kJ mol−1) for most regular polymers with saturated chains (polypropylene, polyethylene, polyvinyl chloride, polyvinyl acetate, polyurethane, poly(methyl methacrylate)etc.) and even some polymers with unsaturated fragments (polystyrene, polyethylene terephthalate). Neither elevated temperature, nor solvation makes this process thermodynamically favourable. Only when the formed radical centre is conjugated with adjacent double bonds (as in polybutadiene) or captodatively stabilised by two suitable functional groups (such as a carbonyl and a lone pair donor such as oxygen or nitrogen), is the propagation step exoergic. Instead, we show that it is the presence of structural defects, such as terminal or internal double bonds, formed either during polymerisation or in the degradation process itself, that is responsible for the autooxidation of most polyesters and most polyalkenes. Recognition of the real mechanism of autooxidation in polymers is a key to developing strategies for the prevention of their degradation.

Authors: Ganna Gryn'ova, Jennifer L. Hodgson, Michelle L. Coote

Date Published: 2011

Publication Type: Journal

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