Quantum chemical valence parameters have been used to analyze the structural reorganization of carbonyl
molecules like acrolein, glyoxal, propynal, and formamide after protonation. The effect of proton at the
carbonyl oxygen is countable in the electronic configuration of the molecule as a whole. Structures in
different electronic states are analyzed with respect to calculated values of bond orders and net charge
densities on the atoms. Correlation has been made between the extent of structural changes in the protonated
molecules and proton affinities of the molecules. Prominent structural reorganizations have been observed
after protonation of the carbonyl molecules in comparison to the changes in the free molecules. The
directionality of protonation and the π polarization of the CO bond is also observed to be dependent on
the type of substituents attached to the carbonyl group.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.