A microwave study of 3,5 difluoropyridine…CO2: the effect of meta-fluorination on intermolecular interactions of pyridine
Cornelius, Ryan D.
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https://hdl.handle.net/2142/91393
Description
Title
A microwave study of 3,5 difluoropyridine…CO2: the effect of meta-fluorination on intermolecular interactions of pyridine
Author(s)
Cornelius, Ryan D.
Contributor(s)
Leopold, Ken
Dvorak, Michael A.
Smith, CJ
Mackenzie, Becca
Dewberry, Chris
Issue Date
2016-06-22
Keyword(s)
Clusters/Complexes
Date of Ingest
2017-01-26T21:40:11Z
Abstract
The rotational spectrum of the weakly bound complex 3,5-difluoropyridine$\cdots$CO$_{2}$ has been observed using pulsed-nozzle Fourier transform microwave spectroscopy. Spectroscopic constants are reported for the parent and the $^{13}$CO$_{2}$ isotopologues. The data indicate a structure in which the nitrogen approaches the carbon of the CO$_{2}$ with the \textit{C$_{2}$} axis of the difluoropyridine perpendicular to the CO$_{2}$. The N$\cdots$C van der Waals bond distance is 2.827(17) \AA\, and the oxygen$\cdots$ortho-hydrogen distance is 3.045(3) \AA. The amplitude of the zero point bending vibrational motion of the difluoropyridine moiety away from the \textit{C$_{2}$} axis of the complex is estimated from $^{14}$N nuclear hyperfine structure to be $8.8^{\circ}$. The N$\cdots$C van der Waals bond length is 0.029 \AA \, longer than that previously determined for pyridine-CO$_{2}$, but is still considerably shorter than the 2.997(1) \AA \, distance in HCN$\cdots$CO$_{2}$. Density functional theory calculations place the binding energy of the complex at 3.2 kcal/mol.
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