THE 135 – 375 GHZ ROTATIONAL SPECTRUM OF BENZOISONITRILE, AN ISOMER OF THE FIRST INTERSTELLAR BENZENE DERIVATIVE DETECTED BY RADIOASTRONOMY
Zdanovskaia, Maria
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https://hdl.handle.net/2142/104425
Description
Title
THE 135 – 375 GHZ ROTATIONAL SPECTRUM OF BENZOISONITRILE, AN ISOMER OF THE FIRST INTERSTELLAR BENZENE DERIVATIVE DETECTED BY RADIOASTRONOMY
Author(s)
Zdanovskaia, Maria
Contributor(s)
McMahon, Robert J.; Woods, R. Claude; Esselman, Brian J.
Issue Date
2019-06-21
Keyword(s)
Astronomy
Abstract
Numerous nitrile/isonitrile pairs have been detected in the interstellar medium; the isonitriles are suggested to be generated by nonthermal processes. Benzonitrile (C$_{6}$H$_{5}$CN) was recently detected in Taurus Molecular Cloud 1 (TMC-1) by radioastronomy. Herein, we report the analysis of benzoisonitrile (C$_{6}$H$_{5}$NC, $\mu$$_{a}$ = 4.0 D) ground vibrational state and its two lowest-energy vibrational states, \nub{22} (141 \wn, calculated at the B3LYP/6-311+G(2d,p) level of theory) and \nub{33} (155 \wn), in the 135 – 375 GHz frequency region. Over 4500 new rotational transitions have been measured in the ground vibrational state, main isotopologue. The rotational and distortion constants determined in this work may be used to search for benzoisonitrile in the interstellar medium. The Coriolis-coupled dyad reported herein, containing over 3000 new transitions for each vibrational state, has been analyzed for the first time, including resonances and several nominal interstate transitions, resulting in $\Delta$E$_{22,33}$ = 9.682258(3) \wn and $\zeta$$^{a}$$_{22,33}$ = 0.857780(1). Comparisons with the analogous states of benzonitrile are discussed.
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