Analysis of the Complex Quadrupole Hyperfine Patterns for Two Chlorine Nuclei in the Rotational Spectrum of 2,5-Dichlorothiophene

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dc.contributor.authorDaudet, Gabrielle
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-10-13T20:51:43Z
dc.date.available2021-10-13T20:51:43Z
dc.date.issued2021-07-13
dc.date.submitted2021-10-12T21:55:48Zen_US
dc.description.abstractThe rotational spectrum of 2,5-dichlorothiophene (DCT) was measured for the first time using Fourier transform microwave spectroscopy from 5.5-19 GHz. Dense hyperfine splitting patterns due to the two quadrupolar chlorine nuclei (I=3/2) were resolved and assigned for the 35Cl-35Cl, 37Cl-35Cl and 37Cl-37Cl isotopologues as well as for the two 13C and one 34S analogs with two 35Cl atoms allowing derivation of their respective nuclear quadrupole coupling tensors. The rotational constants obtained from fitting the spectra of the six isotopic species allowed derivation of the experimental geometry of DCT for comparison with the equilibrium structure computed at the MP2/aug-cc-pVTZ level. This revealed that the electron withdrawing effect of chlorine causes small distortions to the ring geometry relative to thiophene including a 1.1o increase in the two S-C-C angles and a 0.012 Å increase to the two S-C bonds.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationDaudet, G.; van Wijngaarden, J. Analysis of the Complex Quadrupole Hyperfine Patterns for Two Chlorine Nuclei in the Rotational Spectrum of 2,5-Dichlorothiophene. J. Phys. Chem. A 2021, 125, 28, 6089–6095en_US
dc.identifier.doi10.1021/acs.jpca.1c03464
dc.identifier.urihttp://hdl.handle.net/1993/36043
dc.language.isoengen_US
dc.publisherThe Journal of Physical Chemistry Aen_US
dc.rightsopen accessen_US
dc.subjectmicrowave spectroscopyen_US
dc.subjectstructure determinationen_US
dc.subjecthyperfine structureen_US
dc.subjectquadrupole coupling constanten_US
dc.subjectquantum chemistry calculationsen_US
dc.titleAnalysis of the Complex Quadrupole Hyperfine Patterns for Two Chlorine Nuclei in the Rotational Spectrum of 2,5-Dichlorothiopheneen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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