A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems

• Semiempirical Amsterdam Density Functional (ADF) and ab-initio (B3LYP) density functional theory (DFT) calculations are used to analyze the isomerization reaction MCN double left right arrow MNC, for M = H, Li and Na systems. A molecular similarity parame

Keyword

isomerization reactions; density functional analysis of isomerization reactions; molecular similarity in isomerization reactions; solvent effects in isomerization reactions; INHOMOGENEOUS ELECTRON-GAS; CORRELATION-ENERGY; ACTIVATION HARDNESS; AB-INITIO; E

Publication and Content Type

vet (subject category)

art (subject category)