Rotational Spectra and Structures of Phenyl Isocyanate and Phenyl Isothiocyanate

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dc.contributor.authorSun, Wenhao
dc.contributor.authorSilva, Weslley G. D. P.
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-10-12T14:42:11Z
dc.date.available2021-10-12T14:42:11Z
dc.date.issued2019-02-28
dc.date.submitted2021-10-12T14:31:27Zen_US
dc.description.abstractThe pure rotational spectra of phenyl isocyanate (PhNCO) and phenyl isothiocyanate (PhNCS) were investigated using Fourier transform microwave (FTMW) spectroscopy in the range from 4 to 26 GHz. For each molecule, rotational transitions due to the parent species and nine minor isotopologues including seven 13C, one 15N and one 18O/34S have been observed in natural abundance. The rm(1) geometries were derived from the resulting sets of rotational constants and are consistent with the equilibrium structures (re) from ab initio calculations performed at the MP2/aug-cc-pVTZ level. NBO and Townes-Dailey analyses were conducted to better understand the electronic structure and geometry of each compound. In the case of PhNCS, the nitrogen atom displays more sp-like character resulting in shorter C-N bonds and a larger CNC angle relative to those of PhNCO.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citation: Sun, W.; Silva, W. G. D. P.; van Wijngaarden, J. Rotational Spectra and Structures of Phenyl Isocyanate and Phenyl Isothiocyanate. J. Phys. Chem. A 2019, 123, 12, 2351–2360en_US
dc.identifier.doi10.1021/acs.jpca.8b11877
dc.identifier.urihttp://hdl.handle.net/1993/36034
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.subjectisothiocyanatesen_US
dc.subjectisocyanatesen_US
dc.subjectab initio calculationsen_US
dc.titleRotational Spectra and Structures of Phenyl Isocyanate and Phenyl Isothiocyanateen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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