# Browse Abstracts & Presentations - 2021 International Symposium on Molecular Spectroscopy by Subject "Structure determination"

• (International Symposium on Molecular Spectroscopy, 2021-06-25)
In preparation for our FTMW study of the complex between hydrogen and silver bromide, H$_{2}$-AgBr, we have investigated the microwave spectra of our source of bromine, dibromodifluoromethane, CBr$_2$F$_{2}$. Previous ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
\begin{wrapfigure}{l}{0pt} \includegraphics[scale=0.3]{Figure1.eps} \end{wrapfigure} Over the years, great effort has been made in understanding small hydrogen-bonded systems due to their relevance in biological sciences, ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
Vanillic acid is produced in significant quantities in forest fires and is used as a biomass burning tracer for softwood and hardwood combustion events. Vanillic acid has also been found in secondary organic aerosol and ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-25)
This is a continued discussion regarding the substitution effectcts on the three-dimensional shape and electron distribution of three methylamine substituted pyridines, 2-, 3-, and 4-picolylamine. The microwave spectra of ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
1- and 2-naphthol, hydroxy-derivatives of naphthalene, the simplest polycyclic aromatic hydrocarbon, are used as precursors in the dye, perfume, insecticide, and pharmaceutical industries.$^{1}$ Recently polyaromatic ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
Density functional theory is used to examine the possible conformations of both homochiral (RR or SS) and heterochiral (RS or SR) homodimers of 3,3-difluoro-1,2-epoxypropane and 3-fluoro-1,2-epoxypropane as a guide in the ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-25)
Only a few molecules with two iodine atoms have been studied using rotational spectroscopy probably due to the complex hyperfine splitting structure arising from the presence of two iodine nuclei. The high resolution ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
MACE is demonstrated for the integration of experimental observables as constraints in molecular structure determination and for the systematic merging of multiple computational architectures. MACE is founded on simultaneously ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
Sabinene (\chem{C_{10}H_{16}}-4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane) is a bicyclic monoterpene with an exocyclic double bond. It is one of the main biogenic volatile organic compound. In Europe, it is emitted ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-25)
The rotational spectrum of oxazole (\textit{c}-\chem{C_3H_3NO}, C$_{s}$), an astrochemically relevant aromatic heterocycle, has been studied from 40 GHz to 360 GHz. Transitions of the ground vibrational state of the main ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-25)
Thiazole (C$_{3}$H$_{3}$NS, C$_{s}$, $\mu$$_{a} = 1.286 D, \mu$$_{b}$ = 0.966 D) is a five-membered aromatic heterocycle containing a 1,3-substituted sulfur and nitrogen. We analyzed the rotational spectra of thiazole ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
\renewcommand{\thefootnote}{\alph{footnote}} Recent algorithms\footnote{N.A. Seifert et. al., Journal of Molecular Spectroscopy 312, 13 (2015).}\footnote{L. Yeh, L. Satterthwaite, and D. Patterson, The Journal of Chemical ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-25)
Contrary to the common sense that the C--H bond-length is longer than that of the C--D bond due to the anharmonicity of the potential, Baba group found, from high-resolution laser spectroscopy, that ro-vibrationally ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-25)
Since the 30 dimensional potential energy surface is beyond our reach, we tried to disclose why the C--H and C--D bond-lengths are observed as being almost identical\footnote{S. Kunishige, M. Baba, et al., J. Chem. Phys. ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
Imine-based molecular motors and switches\footnote{L. Greb, A. Eichh\"{o}fer, J.-M. Lehn, \textit{Angew. Chem. Int. Ed.}, \textbf{2015}, 54, 14345-14348} have been recently developed, and many of their properties remain ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-24)
2-aminoacetophenone is a grape sweet odorant and foxy natural occurring compound. It can be found in fruits, milk and white wines for which it is responsible for a characteristic flavor within a few months of storage. It ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-25)
Methacrylonitrile is believed to be an astrochemically relevant molecule due to the detection of acrylonitrile (\chem{C_3H_3N}) in Saturn’s moon, Titan, and in the interstellar medium. We synthesized methacrylonitrile via ...

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