The molecular structure and spectroscopic properties of C3H2O and its isomers: An ab initio study

The molecular structure and spectroscopic properties of formaldoxime (CH2NOH)

“…where v i represents the vibrational quantum number; X i a denotes the vibration-rotation interaction constant; ij X g is the higher-order vibrational interaction constant in the ground electronic state [42]. The calculated rotational constants of trans-and cis-formaldoxime are presented in tables 3, 4, respectively, including ground state (A 0 , B 0 , C 0 ) and ground state equilibrium (A e , B e , C e ) rotational constants.…”

Hydrogen addition reactions of a three-membered ring in the solid state: c-C3H2O

“…The three isomers cyclopropenone, propynal and propadienone C 3 H 2 O are considered to be of astrophysical interest and have been the subject of several experimental and theoretical studies (Yang et al 2004, Zhou et al 2008, Karton &Talbi 2014, Jonusas et al 2017, Zaverkin et al 2018, Etim et al 2018, Shingledgecker et al 2019, Hudson & Gerakines 2019, Abplanalp et al 2019, Kleimeir et al 2021, Zasimov et al 2021, Muller et al 2021, Song et al 2022. While propadienone (CH 2 CCO) is energetically the most stable isomer (Loomis et al 2015), propynal (HCCCHO) and cyclopropenone (c-C 3 H 2 O) are less stable by 22.7 and 45.0 kJ mol -1 , respectively, but only propynal and cyclopropenone have been detected in the interstellar medium.…”