Charge oscillation in C−O stretching vibrations: A comparison of CO2− anion and carboxylate functional groups
Weber, J. Mathias
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https://hdl.handle.net/2142/96799
Description
Title
Charge oscillation in C−O stretching vibrations: A comparison of CO2− anion and carboxylate functional groups
Author(s)
Weber, J. Mathias
Contributor(s)
Thompson, Michael C.
Issue Date
2017-06-23
Keyword(s)
Ions
Abstract
We compare the intensity ratio of symmetric to antisymmetric C$-$O stretching vibrational transitions in CO$_2^-$ and MCOO$^-$ (M = H, Ag and Bi) using photodissociation spectroscopy. This ratio depends strongly on the bonding partner M, caused by a dynamic change in the molecular charge distribution during vibrational motion. Density functional theory calculations indicate that such charge oscillations can occur for both the symmetric and antisymmetric C$-$O stretching vibrations in these systems. In the symmetric C$-$O stretching modes, however, they are at play only if a bonding partner is present, which acts as a reservoir for charge during CO bond compression in the symmetric stretching vibration.
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