Derivation of an accurate geometry of 2-fluoroaniline from rotational spectroscopy and computational chemistry

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dc.contributor.authorPoonia, Tamanna
dc.contributor.authorSilva, Weslley G. D. P.
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-10-25T23:12:51Z
dc.date.available2021-10-25T23:12:51Z
dc.date.issued2020-08-18
dc.date.submitted2021-10-25T19:41:29Zen_US
dc.description.abstractThe ground state rotational spectrum of 2-fluoroaniline was investigated using Fourier transform microwave spectroscopy in the 6-19 GHz range. The spectrum reveals hyperfine structure due to the 14N quadrupole moment and additional transitions due to the six 13C and one 15N minor isotopologues which were detected in natural abundance. The rotational constants derived from analysis of the observed spectral patterns for the eight isotopologues were used to derive accurate experimental geometries including the substitution (rs), ground state effective (r0) and mass dependence (rm(1)) structures of 2-fluoroaniline. These show excellent agreement with the equilibrium (re) geometry derived from quantum chemical calculations at the B3LYP/aug-cc-pVTZ level of theory. The geometry of the heavy atom backbone of 2-fluoroaniline, in comparison to the parent aniline, is consistent with effects from the electron withdrawing fluorine atom and from the presence of a weak non-covalent interaction between the neighbouring NH2 and F groups as supported by natural bond orbital and non-covalent interaction analyses, respectively.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationPoonia, T.; Silva, W. G. D. P.; van Wijngaarden, J. Derivation of an accurate geometry of 2-fluoroaniline from rotational spectroscopy and computational chemistry. J. Mol. Struct. 2021, 1225, 129100.en_US
dc.identifier.doi10.1016/j.molstruc.2020.129100
dc.identifier.urihttp://hdl.handle.net/1993/36070
dc.language.isoengen_US
dc.publisherJournal of Molecular Structureen_US
dc.rightsopen accessen_US
dc.subject2-fluoroanilineen_US
dc.subjectstructural determinationen_US
dc.subjectmicrowave spectroscopyen_US
dc.subjectquantum chemistry calculationsen_US
dc.subjecthyperfine structureen_US
dc.titleDerivation of an accurate geometry of 2-fluoroaniline from rotational spectroscopy and computational chemistryen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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