Rotational spectra and conformer geometries of 2-fluorophenol and 3-fluorophenol

Simple item page
dc.contributor.authorBell, Aimee
dc.contributor.authorSinger, James
dc.contributor.authorDesmond, Durell
dc.contributor.authorMahassneh, Omar
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-10-25T23:14:05Z
dc.date.available2021-10-25T23:14:05Z
dc.date.issued2016-11-16
dc.date.submitted2021-10-25T21:06:52Zen_US
dc.description.abstractThe ground states of 2-fluorophenol (2FPh) and 3-fluorophenol (3FPh) and their 13C isotopologues were investigated using Fourier transform microwave (FTMW) spectroscopy in the range of 6–26GHz. Two planar conformers were observed for 3FPh, corresponding to cis and trans orientations of OH relative to F, while only the cis conformer of 2FPh was detected. The rotational constants determined were used to derive substitution (rs) and effective ground state (r0) structures of the lowest energy conformer of each compound: cis-2FPh and trans-3FPh. Geometry optimization at the MP2/6-311++G(2d,2p) level provided equilibrium (re) structures which are in close agreement with the experimental parameters. The derived structures along with results from natural bond orbital (NBO) calculations provide evidence of an intramolecular interaction in cis-2FPh between the fluorine atom and OH moiety that stabilizes this conformer by 0.73kcal/mol.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationBell, A.; Singer, J.; Desmond, D.; Mahassneh, O.; van Wijngaarden, J. Rotational spectra and conformer geometries of 2-fluorophenol and 3-fluorophenol. J. Mol. Spectrosc. 2017, 331, 53-59.en_US
dc.identifier.doi10.1016/j.jms.2016.11.007
dc.identifier.urihttp://hdl.handle.net/1993/36075
dc.language.isoengen_US
dc.publisherJournal of Molecular Spectroscopyen_US
dc.rightsopen accessen_US
dc.subjectmicrowave spectroscopyen_US
dc.subjectfluorophenolsen_US
dc.subjectquantum chemistry calculationsen_US
dc.subjectstructure determinationen_US
dc.titleRotational spectra and conformer geometries of 2-fluorophenol and 3-fluorophenolen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
Files
Original bundle
Now showing 1 - 2 of 2
Thumbnail Image
Name:
FPh-JMS-2017-Jan.pdf
Size:
755.78 KB
Format:
Adobe Portable Document Format
Description:
Main article
Download
Thumbnail Image
Name:
FPh-JMS-SI-2017-Jan-final.pdf
Size:
177.58 KB
Format:
Adobe Portable Document Format
Description:
Supporting Information
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
2.24 KB
Format:
Item-specific license agreed to upon submission
Description:
Download
Collections
University of Manitoba Scholarship
Faculty of Science Scholarly Works