Targeting the rich conformational landscape of N-allylmethylamine using rotational spectroscopy and quantum mechanical calculations

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dc.contributor.authorSilva, Weslley G. D. P.
dc.contributor.authorPoonia, Tamanna
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-12-14T21:49:02Z
dc.date.available2021-12-14T21:49:02Z
dc.date.issued2020-10-03
dc.date.submitted2021-10-26T19:41:35Zen_US
dc.description.abstractThe highly variable conformational landscape of N-allylmethylamine (AMA) was investigated using Fourier transform microwave spectroscopy aided by high-level theoretical calculations to understand the energy relationship governing the interconversion between nine stable conformers. Spectroscopically, transitions belonging to four low energy conformers were identified and their hyperfine patterns owing to the 14N quadrupolar nucleus were unambiguously resolved. The rotational spectrum of the global minimum geometry, conformer I, shows an additional splitting associated with a tunneling motion through an energy barrier interconnecting its enantiomeric forms. A two-step tunneling trajectory is proposed by finding transition state structures corresponding to the allyl torsion and NH inversion. Natural bond orbital and non-covalent interaction analyses reveal that an interplay between steric and hyperconjugative effects rules the conformational preferences of AMA.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationSilva, W. G. D. P.; Poonia, T.; van Wijngaarden, J. Targeting the rich conformational landscape of N-allylmethylamine using rotational spectroscopy and quantum mechanical calculations. ChemPhysChem 2020, 21, 2515en_US
dc.identifier.doi10.1002/cphc.202000757
dc.identifier.urihttp://hdl.handle.net/1993/36136
dc.language.isoengen_US
dc.publisherChemPhysChemen_US
dc.rightsopen accessen_US
dc.subjectmicrowave spectroscopyen_US
dc.subjectquantum chemistry calculationsen_US
dc.subjectpotential energy surfaceen_US
dc.subjectconformational preferencesen_US
dc.titleTargeting the rich conformational landscape of N-allylmethylamine using rotational spectroscopy and quantum mechanical calculationsen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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