Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 13, Issue 35, Pages 8278-8283Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c02035
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Funding
- National Research Foundation of Korea [NRF- 2018R1D1A1A02042720]
- Samsung Science and Technol- ogy Foundation [SSTF-BA2001-08]
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Mass-correlated rotational alignment spectroscopy was used to resolve the rotational Raman spectra of 5 benzene isotopologues with unprecedented resolution. The study revealed that previously reported experimental structures were incorrect and showed isotope effects on the C-H and C-D bond lengths in benzene.
Mass-correlated rotational alignment spectroscopy resolved the rotational Raman spectra for 5 benzene isotopologues with unprecedented resolution. 13-C isotopologues were characterized at natural abundance. Fitted rotational constants allowed the analysis of effective and equilibrium bond lengths for benzene with sub-m angstrom uncertainties. We found that previously reported experimental structures were wrong by multiple m angstrom, due to unrecognized H/D isotope effects. Our results also refute recent experimental and theoretical literature claims of identical effective C-H and C-D bond lengths in benzene and reveal an isotope effect similar to that in other small molecules.
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