Spectroscopic and structural characterization of three silaisocyanides: exploring an elusive class of reactive molecules at high resolution

Abstract

Silaisocyanoacetylene, HCCNSi, silaisocyanodiacetylene, HC₄NSi, and silaisocyanogen, NCNSi, have been identified spectroscopically for the first time. All three transient species were observed at high spectral resolution at centimeter wavelengths (5–40 GHz) by microwave spectroscopy. From detection of less abundant isotopic species and high-level quantum-chemical calculations, accurate empirical equilibrium structures have been derived for HCCNSi and NCNSi. All three molecules are promising candidates for future radio astronomical detection owing in part to large calculated dipole moments.