Rotational spectrum and quantum chemical calculations of methyl cyanoacetate: A compound of potential astrochemical interest

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dc.contributor.authorGregory, Carolyn
dc.contributor.authorSilva, Weslley G. D. P.
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-12-14T21:51:47Z
dc.date.available2021-12-14T21:51:47Z
dc.date.issued2021-03-17
dc.date.submitted2021-10-25T21:13:43Zen_US
dc.description.abstractThe rotational spectrum of methyl cyanoacetate (H3CO(CO)CH2CN) was investigated for the first time using Fourier transform microwave spectroscopy in the 6–19 GHz range. The observed spectral pattern is that of a single, dominant conformer and reveals both 14N quadrupole hyperfine structure and characteristic A/E splittings due to the methyl internal rotor. The rotational constants determined from analysis of the complex spectral pattern confirm that the observed spectrum is that of the lowest energy conformer of methyl cyanoacetate predicted at the B3LYP-D3(BJ) and MP2 levels of theory using the aug-cc-pVTZ basis set. This global minimum corresponds to a geometry which orients the COCO and CCCO dihedral angles in syn and near anti arrangements, respectively and is governed by a balance of stabilizing orbital interactions and destabilizing steric effects identified using non-covalent interaction and natural bond orbital analyses.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationGregory, C.; Silva, W. G. D. P.; van Wijngaarden, J. Rotational spectrum and quantum chemical calculations of methyl cyanoacetate: A compound of potential astrochemical interest. J. Mol. Spectrosc. 2021, 377, 111444.en_US
dc.identifier.doi10.1016/j.jms.2021.111444
dc.identifier.urihttp://hdl.handle.net/1993/36140
dc.language.isoengen_US
dc.publisherJournal of Molecular Spectroscopyen_US
dc.rightsopen accessen_US
dc.subjectmicrowave spectroscopyen_US
dc.subjectinternal rotoren_US
dc.subjectnuclear quadrupole hyperfine structureen_US
dc.subjectconformersen_US
dc.subjectpotential energy surfaceen_US
dc.subjectastrochemistryen_US
dc.titleRotational spectrum and quantum chemical calculations of methyl cyanoacetate: A compound of potential astrochemical interesten_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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