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Title:Too Many Unknown Molecules In The Laboratory Itself
Author(s):Thimmakondu, Venkatesan S.
Contributor(s):Cooksy, Andrew L.; Ulusoy, Inga; Job, Nisha; Karton, Amir; Thirumoorthy, Krishnan
Subject(s):Theory and Computation
Abstract:\begin{wrapfigure}{c}{0pt} \includegraphics[scale=0.17]{fig-isms-2021.eps} \end{wrapfigure} Over the last few years, we have generated considerable theoretical data on C$_n$H$_2$ (n = 5, 7, and 9)\footnote{Thimmakondu, V. S.; Ulusoy, I.; Wilson, A. K.; Karton, A. Theoretical Studies of Two Key Low-Lying Carbenes of C$_5$H$_2$ Missing in the Laboratory, {\emph{J. Phys. Chem. A}}, {\bf 2019}, 123, 6618-6627.}$^{,}$\footnote{Thimmakondu, V. S.; Karton. A. Energetic and Spectroscopic Properties of the Low-Lying C$_7$H$_2$ Isomers: A High-Level Ab Initio Perspective, {\emph{Phys. Chem. Chem. Phys.}}, {\bf 2017}, 19, 17685-17697.}$^{,}$\footnote{Thirumoorthy, K. and Karton, A. and Thimmakondu, V. S. From High-Energy C$_7$H$_2$ Isomers with A Planar Tetracoordinate Carbon Atom to An Experimentally Known Carbene, {\emph{J. Phys. Chem. A}}, {\bf 2018}, 122, 9054-9064.}$^{,}$\footnote{Thirumoorthy, K.; Viji, M.; Pandey, A. P.; Netke, T. G.; Sekar, B.; Yadav, G.; Deshpande, S.; Thimmakondu, V. S. Many Unknowns Below or Close to the Experimentally Known Cumulene Carbene - A Case Study of C$_9$H$_2$ Isomers, {\emph {Chem. Phys.}} {\bf 2019}, 527, 110496.} and SiC$_4$H$_2$\footnote{Job, N. and Karton, A. and Thirumoorthy, K.; Cooksy, A. L.; Thimmakondu, V. S. Theoretical Studies of SiC$_4$H$_2$ Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory, {\emph {J. Phys. Chem. A}} {\bf 2020}, 124, 987-1002.}isomers, in view of their astronomical relevance. An overview of these results will be discussed in this meeting. Although the potential target molecules have been theoretically identified, lack of their experimental data, especially the infrared and microwave spectra, is a serious concern. To unambiguously confirm molecules in astrophysical sources, precise laboratory rest frequencies will be required. To the best of our knowledge, all of the new isomers we theoretically identified so far remain elusive in the laboratory itself to date.
Issue Date:2021-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/111310
Date Available in IDEALS:2021-09-24


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