NDLI: Rotationally Resolved Infrared Spectroscopy of Supersonic Jet-Cooled Isoprene.

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Rotationally Resolved Infrared Spectroscopy of Supersonic Jet-Cooled Isoprene.

Content Provider	Europe PMC
Author	Stewart, Jacob T. Hino, Lauren Pavlonnis, Carter Reyna, Katarina R. Vo, Binh L. N.
Copyright Year	2023
Abstract	The high-resolution infrared spectrum of isoprene hasbeen observedunder supersonic jet-cooled conditions in the region of the ν26 vibrational band near 992 cm–1. The spectrumwas assigned and fit using a standard asymmetric top Hamiltonian,and an acceptable fit was obtained for transitions to excited stateenergy levels with J ≤ 6, with an error inthe fit of 0.002 cm–1. For excited state energylevels with J > 6, a perturbation was presentthatprevented fitting using the standard asymmetric top Hamiltonian. Basedon previous anharmonic frequency calculations and observed vibrationalbands of isoprene, the perturbation is most likely caused by Corioliscoupling between the ν26 and ν17 vibrations or a combination band that lies near the ν26 band. The excited state rotational constants from the fitshow reasonable agreement with previous anharmonic calculations performedat the MP2/cc-pVTZ level of theory. The jet-cooled spectrum is comparedwith previous high-resolution measurements of this band at room temperatureand shows that understanding the perturbation will be necessary toaccurately model this vibrational band.
Related Links	https://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC10258839&blobtype=pdf
ISSN	10895639
Journal	The Journal of Physical Chemistry. a [J Phys Chem A]
Volume Number	127
DOI	10.1021/acs.jpca.3c02272
PubMed Central reference number	PMC10258839
Issue Number	22
PubMed reference number	37235782
e-ISSN	15205215
Language	English
Publisher	American Chemical Society
Publisher Date	2023-05-26
Access Restriction	Open
Rights License	Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). © 2023 The Authors. Published by American Chemical Society
Content Type	Text
Resource Type	Article
Subject	Medicine Physical and Theoretical Chemistry

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