Bond energies, reaction volumes, and kinetics for σ- and π-complexes of MoCO5L.

The photosubstitution reactions of molybdenum hexacarbonyl with σ and π donor ligands were investigated using photoacoustic calorimetry and computational methods in a series of linear alkane solvents (pentane, hexane, heptane, octane, decane, and dodecane). The results show that reaction volumes make a significant contribution to the photoacoustic signal and must be considered during thermodynamic calculations based on photoacoustic measurements. The enthalpies of CO substitution by an alkane solvent and subsequent substitution by each Lewis base were determined.

Volume of reaction, energetics, and kinetics of tetrahydrothiophene displacement of solvent from Mo(CO)5(alkane).

Laser-induced optoacoustic spectroscopy (LIOAS) was used to determine the enthalpies and volumes of reactions for each step in ligand substitution of molybdenum hexacarbonyl with tetrahydrothiophene (THT). The enthalpy for substitution of CO on Mo(CO)6 by an alkane and of coordinated alkane on Mo(CO)5(alkane) by THT are 114 and -99 kJ mol(-1), respectively. Likewise, the volumes of reaction are 13 and -16 ml mol(-1).

Comparison of four artificial neural network software programs used to predict the in vitro dissolution of controlled-release tablets.

The purpose of this study was to evaluate four commercially available artificial neural network (ANN) software programs: NeuroShell2 v3.0, BrainMaker v3.7, CAD/Chem v5.