Mehmood, Arshad published the artcileExtending the Marcus μ-Scale of Solvent Softness Using Conceptual Density Functional Theory and the Orbital Overlap Distance: Method and Application to Ionic Liquids, COA of Formula: C2H5NO, the main research area is ionic liquid solvent softness density functional theory.
Abstract: The chem. hardness of a solvent can play a decisive role in solubility and reactivity in solution Several empirical scales quantifying solvent softness have been proposed. We explore whether computed properties of solvent mols. can reproduce these exptl. scales. Our “”orbital overlap distance”” quantifying the size of orbitals at a mol.’s surface effectively reproduces the Marcus μ-scale of solvent softness. The orbital overlap distance predicts that the surface of chem. hard solvent mols. is dominated by compact orbitals possessing a small orbital overlap distance. In contrast, the surface of chem. soft solvent mols. has a larger contribution from diffuse orbitals and a larger orbital overlap distance. Other conceptual d. functional theory descriptors, including the global hardness and electronegativity, can also reproduce the Marcus scale. We further introduce a “”solvent versatility”” RMSD Dsurf scale quantifying variations in the surface orbital overlap distance. “”Good”” solvents such as DMSO, which combine chem. “”hard”” and “”soft”” sites within a single mol., possess a large RMSD Dsurf. We conclude by applying this approach to predict the Marcus μ-parameters for widely-used ionic liquids and ionic liquid-cosolvent systems.
Journal of Solution Chemistry published new progress about Density functional theory. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, COA of Formula: C2H5NO.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics