Synchrotron-based far infrared study of the rotation-vibration-inversion spectrum of silacyclobutane below 500 cm-1: The ν29 and ν30 bands

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dc.contributor.authorChen, Ziqiu
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-10-26T18:01:22Z
dc.date.available2021-10-26T18:01:22Z
dc.date.issued2013-12-26
dc.date.submitted2021-10-26T17:31:22Zen_US
dc.description.abstractFourier transform spectra of the four-membered heterocycle silacyclobutane (c-C3H8Si) were recorded in the far infrared region from 100-500 cm-1 with a maximum resolution of 0.000959 cm-1 using synchrotron radiation from the Canadian Light Source. The two fundamental bands observed in this region correspond to motions best described as the out-of-plane modes related to ring puckering (ν30) at ~158 cm-1 and SiH2 rocking (ν29) at ~410 cm-1. Both bands exhibit complex, dense spectral patterns that arise from ring inversion tunneling of the puckered SCB ring through a planar (C2v) intermediate configuration. Analysis of these patterns revealed rotation-vibration transitions between states of the same inversion symmetry as well as rotation-vibration-inversion transitions that connect states of different inversion symmetry. Infrared ground state combination differences from 1871 pairs of P and R branch transitions were used to accurately determine the spectroscopic parameters for the tunneling-doubled ground state based on a broad range of quantum levels. With the ground state energy levels well-determined, 8255 infrared transitions were assigned and analyzed to derive the band centers, rotational and centrifugal distortion constants for the inversion split ν29 and ν30 vibrational states. Comparison with the band centers predicted via DFT (B3LYP) and MP2 calculations [6-311++G(2d,2p)] suggests that anharmonic corrections found via perturbation theory typically agree within 2% when compared with the observed spectrum of SCB.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationChen, Z.; van Wijngaarden, J. Synchrotron-based far infrared study of the rotation-vibration-inversion spectrum of silacyclobutane below 500 cm-1: The ν29 and ν30 bands. J. Chem. Phys. 2013, 139, 244305en_US
dc.identifier.doi10.1063/1.4848676
dc.identifier.urihttp://hdl.handle.net/1993/36080
dc.language.isoengen_US
dc.publisherJournal of Chemical Physicsen_US
dc.rightsopen accessen_US
dc.subjectrovibrational spectroscopyen_US
dc.subjectSynchrotronen_US
dc.subjectInfrareden_US
dc.subjectsilacyclobutaneen_US
dc.subjectquantum chemistry calculationsen_US
dc.subjectfrequency calculationsen_US
dc.titleSynchrotron-based far infrared study of the rotation-vibration-inversion spectrum of silacyclobutane below 500 cm-1: The ν29 and ν30 bandsen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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