Investigation of Structural Trends in Mono-, Di-, and Pentafluorobenzonitriles Using Fourier Transform Microwave Spectroscopy

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dc.contributor.authorKamaee, Mahdi
dc.contributor.authorSun, Ming
dc.contributor.authorLuong, Horace
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-10-12T15:50:01Z
dc.date.available2021-10-12T15:50:01Z
dc.date.issued2015-09-25
dc.date.submitted2021-10-12T15:03:26Zen_US
dc.description.abstractThe ground state rotational spectra of a series of fluorinated benzonitriles (BN), namely: 2-fluorobenzonitrile (2FBN), 3-fluorobenzonitrile (3FBN), 2,3-difluorobenzonitrile (23DFBN), 2,4-difluorobenzonitrile (24DFBN) and pentafluorobenzonitrile (PFBN), have been investigated between 4 and 24 GHz using Fourier transform microwave (FTMW) spectroscopy. The assigned transitions include those due to the parent as well as the 13C and 15N singly-substituted isotopologues which were observed in natural abundance. The spectroscopic analysis allowed the derivation of substitution (rs) and effective ground state structures (r0) to investigate the effect of mono-, di- and pentafluoro substitution on the geometry of the BN backbone and are compared here with ab initio values of the equilibrium parameters (re) obtained from MP2/6-311++G(2d,2p) calculations. Analysis of the 14N hyperfine structure provides additional information about the electronic structure surrounding the nitrogen atom. The observed geometry changes relative to the reference BN compound are interpreted using natural bond orbital (NBO) analysis to describe differences in the hybridization at various sites and contributions from plausible resonance structures.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationKamaee, M.; Sun, M.; Luong, H.; van Wijngaarden, J. Investigation of Structural Trends in Mono-, Di-, and Pentafluorobenzonitriles Using Fourier Transform Microwave Spectroscopy. J. Phys. Chem. A 2015, 119, 41, 10279–10292en_US
dc.identifier.doi10.1021/acs.jpca.5b07379
dc.identifier.urihttp://hdl.handle.net/1993/36038
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.subjectbenzonitrilesen_US
dc.subjectstructure determinationen_US
dc.titleInvestigation of Structural Trends in Mono-, Di-, and Pentafluorobenzonitriles Using Fourier Transform Microwave Spectroscopyen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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