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Theoretical study on the ground state intramolecular proton transfer (IPT) and solvation effect in two Schiff bases formed by 2-aminopyridine with 2-hydroxy-1-naphthaldehyde and 2-hydroxy salicylaldehyde
(SPRINGER, 2009)
The tautomerization mechanism the isolated and monohydrated forms of two Schiff bases 1 and 2, and the effect of solvation on the proton transfer from enol-imine form to the keto-enamine form have been investigated using ...
Density functional theory and ab-initio computational study of molecular structure, tautomerism, and geometrical isomerism of ethynyl-bridged dipyridinones: In the gas phase and dielectric media
(ELSEVIER SCIENCE BV, 2009)
The geometries and relative stabilities for the different isomers and tautomers of ethynyl-bridged dipyridinones were calculated with full geometry optimizations using DFT method. Solvent effects have been analysed using ...