A comprehensive description of chemical association effects on second derivative properties of alcohols through a SAFT-VR approach

Article Abstract:

The study is conducted to explore the capability of the Wertheim theory within the statistical associating fluid sensory (SAFT-VR) approach to model vapor-liquid equilibria and second-order derivative properties of alcohols and 1-alcohol + n-alkane mixtures. This study is conducted by using a theory that uses the generalized Mie potential to model the unbonded sphere interactions.

Fluid mechanics, Vapor-liquid equilibrium, Vapour-liquid equilibrium

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Interactions between phosphate and water in solution: A natural bond orbital based analysis in a QM/MM framework

Article Abstract:

The interaction between mono-methyl phosphate-ester (MMP) and its solvation environment in a combined quantum mechanical /molecular mechanical (QM/MM) framework is analyzed on the basis of natural bond orbital (NBO) and natural energy decomposition analysis (NEDA). The significant charge transfer between MMP and adjacent water molecules.

Phosphates, Decomposition (Chemistry), Mechanical properties, Structure, Chemical properties

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Dominant role of C-BraN halogen bond in molecular self-organization. Crystallographic and quantum-chemical study of Schiff-base-containing triazoles

Article Abstract:

The synthesis and investigation of three Schiff-base-containing triazole derivatives by X-ray crystallography is described. The significant role of C-Br. . . N halogen bond interactions in molecular self-organization of studied compounds is also described.

Usage, X-ray crystallography, Chemical synthesis

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