Water-to-polydimethylsiloxane (PDMS) and gas-to-PDMS sorption coefficients have been compiled for 170 gaseous and organic solutes. Both sets of sorption coefficients were analyzed using the Abraham solvation parameter model. Correlations were obtained for both "dry" headspace solid-phase microextraction and conventional "wet" PDMS coated surfaces. The derived equations correlated the experiment...

Partition coefficients of 51 organic compounds in two ionic liquids (IL), 1-ethyl-3-methylimidazolium dicyanamide and trimethylhexylammonium bis((trifluoromethyl)sulfonyl)amide, were measured using inverse gas chromatography from (322.5 to 352.5) K. These partition coefficients were converted into water-to-IL partition coefficients using the corresponding gas-to-water partition coefficients. Bo...

An empirical continuum solvation model, solvation free energy density (SFED), has been developed to calculate solvation free energies of a molecule in the most frequently used solvents. A generalized version of the SFED model, generalized-SFED (G-SFED), is proposed here to calculate molecular solvation free energies in virtually any solvent. G-SFED provides an accurate and fast generalized fram...

Selected theoretical methods, basis sets and solvation models have been tested in their ability to predict P NMR chemical shifts of large phosphorous-containing molecular systems in solution. The most efficient strategy was found to involve NMR shift calculations at the GIAO-MPW1K/ 6-311++G(2d,2p)//MPW1K/6-31G(d) level in combination with a dual solvation model including the explicit considerat...

Selected theoretical methods, basis sets and solvation models have been tested in their ability to predict (31)P NMR chemical shifts of large phosphorous-containing molecular systems in solution. The most efficient strategy was found to involve NMR shift calculations at the GIAO-MPW1K/6-311++G(2d,2p)//MPW1K/6-31G(d) level in combination with a dual solvation model including the explicit conside...

The interaction of myelin basic protein (MBP) from the bovine central nervous system with Ca2+ and Mg2+ ions, named as M2+, was studied by isothermal titration calorimetry at 27 degrees C in aqueous solution. The extended solvation model was used to reproduce the enthalpies of MBP+M2+ interactions. The solvation parameters recovered from the extended solvation model were attributed to the struc...

CMIRS (composite method for implicit representation of solvent) is a relatively new implicit solvation model that adds terms representing solute-solvent dispersion, Pauli repulsion, and hydrogen bonding to a continuum treatment of electrostatics. A small error in the original implementation of the dispersion term, but one that can modify dispersion energies by up to 8 kcal/mol in some cases, ne...