Infrared laser Stark spectroscopy of hydroxymethoxycarbene in 4He nanodroplets
Abstract
Hydroxymethoxycarbene, CH3OCOH, was produced via pyrolysis of monomethyl oxalate and subsequently isolated in 4He nanodroplets. Infrared laser spectroscopy reveals two rotationally resolved a,b-hybrid bands in the OH-stretch region, which are assigned to trans,trans- and cis,trans-rotamers. Stark spectroscopy of the trans,trans-OH stretch band provides the a-axis inertial component of the dipole moment, namely μa = 0.62(7) D. Here, the computed equilibrium dipole moment agrees well with the expectation value determined from experiment, consistent with a semi-rigid CH3OCOH backbone computed via a potential energy scan at the B3LYP/cc-pVTZ level of theory, which reveals substantial conformer interconversion barriers of ≈17 kcal/mol.
- Publication Date:
- Research Org.:
- Univ. of Georgia, Athens, GA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1409054
- Alternate Identifier(s):
- OSTI ID: 1244119
- Grant/Contract Number:
- SC0008086; FG02-12ER16298
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Physics Letters
- Additional Journal Information:
- Journal Volume: 639; Journal Issue: C; Journal ID: ISSN 0009-2614
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Broderick, Bernadette M., Moradi, Christopher P., and Douberly, Gary E. Infrared laser Stark spectroscopy of hydroxymethoxycarbene in 4He nanodroplets. United States: N. p., 2015.
Web. doi:10.1016/j.cplett.2015.09.001.
Broderick, Bernadette M., Moradi, Christopher P., & Douberly, Gary E. Infrared laser Stark spectroscopy of hydroxymethoxycarbene in 4He nanodroplets. United States. https://doi.org/10.1016/j.cplett.2015.09.001
Broderick, Bernadette M., Moradi, Christopher P., and Douberly, Gary E. Mon .
"Infrared laser Stark spectroscopy of hydroxymethoxycarbene in 4He nanodroplets". United States. https://doi.org/10.1016/j.cplett.2015.09.001. https://www.osti.gov/servlets/purl/1409054.
@article{osti_1409054,
title = {Infrared laser Stark spectroscopy of hydroxymethoxycarbene in 4He nanodroplets},
author = {Broderick, Bernadette M. and Moradi, Christopher P. and Douberly, Gary E.},
abstractNote = {Hydroxymethoxycarbene, CH3OCOH, was produced via pyrolysis of monomethyl oxalate and subsequently isolated in 4He nanodroplets. Infrared laser spectroscopy reveals two rotationally resolved a,b-hybrid bands in the OH-stretch region, which are assigned to trans,trans- and cis,trans-rotamers. Stark spectroscopy of the trans,trans-OH stretch band provides the a-axis inertial component of the dipole moment, namely μa = 0.62(7) D. Here, the computed equilibrium dipole moment agrees well with the expectation value determined from experiment, consistent with a semi-rigid CH3OCOH backbone computed via a potential energy scan at the B3LYP/cc-pVTZ level of theory, which reveals substantial conformer interconversion barriers of ≈17 kcal/mol.},
doi = {10.1016/j.cplett.2015.09.001},
journal = {Chemical Physics Letters},
number = C,
volume = 639,
place = {United States},
year = {Mon Sep 07 00:00:00 EDT 2015},
month = {Mon Sep 07 00:00:00 EDT 2015}
}
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