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Title: Infrared laser Stark spectroscopy of hydroxymethoxycarbene in 4He nanodroplets

Hydroxymethoxycarbene, CH 3OCOH, 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 μ a = 0.62(7) D. Here, the computed equilibrium dipole moment agrees well with the expectation value determined from experiment, consistent with a semi-rigid CH 3OCOH 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.
Authors:
 [1] ;  [1] ; ORCiD logo [1]
  1. Univ. of Georgia, Athens, GA (United States)
Publication Date:
OSTI Identifier:
1409054
Grant/Contract Number:
SC0008086; FG02-12ER16298
Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 639; Journal Issue: C; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Research Org:
Univ. of Georgia Research Foundation, Athens, GA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY