Analysis of the Coriolis perturbed rovibrational spectrum of the CO asymmetric stretch and CC symmetric stretch of trimethylene oxide

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dc.contributor.authorMahassneh, Omar
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-12-14T21:51:59Z
dc.date.available2021-12-14T21:51:59Z
dc.date.issued2020-06-12
dc.date.submitted2021-10-25T21:21:10Zen_US
dc.description.abstractRotationally-resolved vibrational spectra of trimethylene oxide (c-C3H6O) were recorded using synchrotron radiation from the Canadian Light Source between 400 and 1200 cm−1 with a resolution of 0.000959 cm−1. The dense spectra are composed of transitions arising from excitation of several fundamental vibrations as well as hotbands and combination bands involving the very low frequency ring puckering (ν18) vibration at ~53 cm−1. To date, 3452 transitions have been assigned corresponding to the CO asymmetric stretch (ν23) at ~1008 cm−1 and the CC symmetric stretch (ν6) at ~1033 cm−1 which are coupled via second order c-type Coriolis interaction. An additional perturbation from a lower energy state was observed and attributed to a first order b-type interaction with a state that is likely the combination of the CC asymmetric stretching (ν24) at ~937 cm−1 and ring puckering motions. An additional 916 transitions involving the CO stretching mode were assigned to two hotbands that originate in the first and second excited ring puckering states of trimethylene oxide. Accurate band centers for the ν6, ν23, ν23 + ν18, ν23 + 2ν18 and ν24 + ν18 vibrational states were determined and are compared with harmonic and anharmonic frequency estimates at the MP2 and DFT B3LYP levels using the 6-311++G(d,p) basis set. The analysis of additional features at lower frequency is in progress and will be reported in a subsequent article.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationMahassneh, O.; van Wijngaarden, J. Analysis of the Coriolis perturbed rovibrational spectrum of the CO asymmetric stretch and CC symmetric stretch of trimethylene oxide. J. Mol. Spectrosc. 2020, 371, 111322.en_US
dc.identifier.doi10.1016/j.jms.2020.111322
dc.identifier.urihttp://hdl.handle.net/1993/36141
dc.language.isoengen_US
dc.publisherJournal of Molecular Spectroscopyen_US
dc.rightsopen accessen_US
dc.subjectoxetaneen_US
dc.subjectrovibrational spectroscopyen_US
dc.subjectSynchrotronen_US
dc.subjectInfrareden_US
dc.subjectCoriolis interactionen_US
dc.subjectring puckeringen_US
dc.subjectfrequency calculationsen_US
dc.titleAnalysis of the Coriolis perturbed rovibrational spectrum of the CO asymmetric stretch and CC symmetric stretch of trimethylene oxideen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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