Infrared laser Stark spectroscopy of hydroxymethoxycarbene in 4He nanodroplets

Broderick, Bernadette M.; Moradi, Christopher P.; Douberly, Gary E.

doi:10.1016/j.cplett.2015.09.001

Infrared laser Stark spectroscopy of hydroxymethoxycarbene in ⁴He nanodroplets

Journal Article · Mon Sep 07 00:00:00 EDT 2015 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2015.09.001· OSTI ID:1409054

Broderick, Bernadette M. ^[1]; Moradi, Christopher P. ^[2]; ^[2]

Univ. of Georgia, Athens, GA (United States); University of Georgia, Athens, GA
Univ. of Georgia, Athens, GA (United States)

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 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 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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Georgia Research Foundation, Athens, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0008086

OSTI ID:: 1409054

Alternate ID(s):: OSTI ID: 1244119

Journal Information:: Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: C Vol. 639; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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