Density functional studies on conformational behaviors of glycinamide in solution

Article Abstract:

Solvent effects on the conformational behaviors and relative stabilities for four glycinamide conformers have been systematically investigated at the B3LYP/6-311++G level of theory employing SCIPCM model, monohydrated model, and a combination of both of them is described. Results indicate that the water-assisted tautomerization reduces the activation energy height greatly, though the presence of bulk water tends to increase it.

Usage, Density functionals, Density functional theory, Amides

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Reply to the comment on "Do molecules as small as Neopentane induce a hydrophobic response similar to that of large hydrophobic surfaces?

Article Abstract:

Molecular dynamics was used to compute radical and orientational distribution functions of water molecules around the different molecules: argon, methane and neopentane. It was found that the orientational distribution of water molecules on a narrow shell proximate to the neopentane molecule was very similar to that near a paraffin wall, in contrast to argon and methane.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Pentanes, Analysis, Molecular dynamics, Pentane

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Do molecules as small as neopentane induce a hydrophobic response similar to that of large hydrophobic surfaces?

Article Abstract:

Effect of solute size and solvent on hydrophobic hydration and interaction was studied. Neopentane defines the length scale for observation of large-scale hydrophobicity.

Methods, Glycols, Glycols (Class of compounds)

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