Compounds formed by exchanging one of the resveratrol hydroxy groups to methoxy or formyl groups are biologically important. Quantum chemical DFT calculations were applied for the simulation of some of their properties. Their optimized structures and charge distributions were computed. Based on the calculated vibrational force constants and optimized molecular structure infrared and Raman spect...

Journal of Chemical and Engineering Data is published by the American Chemical Society. 1155 Sixteenth Street N.W., Washington, DC 20036 Vapor-Liquid Equilibria and Salt Apparent Molar Volumes of the Water + 2-Propanol + Tetrabutylammonium Bromide System J. T. Slusher, K. J. Decker, H. Liu, C. A. Vega, P. T. Cummings, and J. P. O'Connell J. Chem. Eng. Data, 1994, 39 (3), 506-509 • DOI: 10.1021/...

Experimental measurements and theoretical analysis of magnetic properties, structural dynamics and acid-base equilibria for several lanthanide(III) complexes with tetraazacyclododecane derivatives as 19F NMR chemical shift pH probes are presented; pKa values vary between 6.9 and 7.7, with 18 to 40 ppm chemical shift differences between the acidic and basic forms for Ho(III) complexes possessing...

Spectroscopic techniques such as UV/vis, NMR, and Raman are powerful tools for the investigation of chemical speciation in solution. However, it is not widely recognized that such techniques do not always provide reliable information about ion association equilibria. Specifically, spectroscopic measurements do not in general produce thermodynamically meaningful association constants for non-con...

The difficulties in interpreting the temperature dependence of protein enzyme reactions are well recognized. Here, the hammerhead ribozyme cleavage was investigated under single-turnover conditions between 0 and 60 degrees C as a model for RNA-catalyzed reactions. Under the adopted conditions, the chemical step appears to be rate-limiting. However, the observed rate of cleavage is affected by p...

In this work, we give an overview of recently derived quantum hydrodynamic and diffusion models. A quantum local equilibrium is defined as a minimizer of the quantum entropy subject to local moment constraints (such as given local mass, momentum and energy densities). These equilibria relate the thermodynamic parameters (such as the temperature or chemical potential) to the densities in a non-l...

vidual chemical element between different chemical species or groups of species [1]. In natural aquatic systems it reflects the chemical complexity of these media. Substantial progress has been made over recent years in chemical speciation and in the understanding of metal interactions with aquatic organisms, which are crucial issues owing to their intimate relationships with bioavailability an...

The Gibbs phase coexistence rule states that two connected phases are in equilibrium when they are characterized by the same pressure, temperature, and chemical potential (of all species). It is one of the most important goals of computer simulation to understand and predict phase equilibria. Until recently, however, the determination of phase equilibria by simulation was a tedious task and, in...