Rotational Spectra and Structures of the van der Waals Dimers of Argon with 2-Fluoropyridine and 3-Fluoropyridine

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dc.contributor.authorSun, Ming
dc.contributor.authorKamaee, Mahdi
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-10-13T16:04:14Z
dc.date.available2021-10-13T16:04:14Z
dc.date.issued2013-08-14
dc.date.submitted2021-10-12T21:50:29Zen_US
dc.description.abstractThe ground state rotational spectra of the van der Waals dimers of 2-fluoropyridine and 3-fluoropyridine with argon have been investigated using both Fourier transform microwave (FTMW) and chirped pulse Fourier transform microwave (cp-FTMW) spectroscopies between 4 and 26 GHz. The rotational constants and 14N nuclear quadrupole coupling constants derived from fitting the observed transitions were used to estimate the van der Waals coordinates of the two complexes. These are in good agreement with the lowest energy structures determined via MP2 calculations (6-311++G(2d, 2p)) and have the Ar atom sitting above the plane of the aromatic ring. The center of mass separation of the two moieties in the dimers is between 3.5 and 3.6 Å and the Ar atom lies 5o to 11o off the monomer c'-axis toward the nitrogen atom of the pyridine backbone.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationSun, M.; Kamaee, M.; van Wijngaarden, J. Rotational Spectra and Structures of the van der Waals Dimers of Argon with 2-Fluoropyridine and 3-Fluoropyridine. J. Phys. Chem. A 2013, 117, 50, 13429–13434en_US
dc.identifier.doi10.1021/jp406821g
dc.identifier.urihttp://hdl.handle.net/1993/36041
dc.language.isoengen_US
dc.publisherThe Journal of Physical Chemistry Aen_US
dc.rightsopen accessen_US
dc.subjectmicrowave spectroscopyen_US
dc.subjectquantum chemistry calculationsen_US
dc.subjectvan der Waals complexesen_US
dc.subjectnon-covalent interactionsen_US
dc.titleRotational Spectra and Structures of the van der Waals Dimers of Argon with 2-Fluoropyridine and 3-Fluoropyridineen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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