Withdraw
Loading…
A microwave study of 3,5 difluoropyridine…CO2: the effect of meta-fluorination on intermolecular interactions of pyridine
Cornelius, Ryan D.
Content Files


Loading…
Download Files
Loading…
Download Counts (All Files)
Loading…
Edit File
Loading…
Permalink
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.
- Publisher
- International Symposium on Molecular Spectroscopy
- Type of Resource
- text
- Genre of Resource
- Conference Paper / Presentation
- Language
- En
- Permalink
- http://hdl.handle.net/2142/91393
- Copyright and License Information
- Copyright 2016 by the authors
Owning Collections
Manage Files
Loading…
Edit Collection Membership
Loading…
Edit Metadata
Loading…
Edit Properties
Loading…
Embargoes
Loading…