Rotational spectroscopy of 2,4,6-cycloheptatriene-1-carbonitrile: facilitating the search for complex cyclic molecules in the ISM

Abstract

The recent astronomical observations of the simplest aromatic nitrile benzonitrile, c-C₆H₅CN, followed by a five-membered and a bicyclic CN-functionalized ring in TMC-1 have provided a significant impetus to the field for searches of cyclic complex organic molecules in space. One such example is 2,4,6-cycloheptatriene-1-carbonitrile, a seven-membered ring with a –CN group attached to the sp³-hybridized carbon atom. With a permanent electric dipole moment of 4.3 D, this molecule is an excellent candidate for laboratory rotational spectroscopy. In this study, experiments were performed in the 2–8 GHz, 18–26 GHz, and 75–110 GHz frequency ranges in a supersonic expansion setup and a room temperature flow cell setup. The measurements across the broad frequency range of 2–110 GHz have enabled the identification and assignment of the vibronic ground state, singly substituted rare-atom isotopologues, and vibrationally excited states. Here, we report the precise determination of the rotational constants, quartic centrifugal distortion constants, nitrogen nuclear quadrupole coupling constants, as well as molecular structure in its vibronic ground state. The comprehensive rotational spectroscopy study of this molecule, covering a large frequency range, forms the basis for its future astronomical detection and thus for extending the pool of detected complex cyclic molecules.