مشخصات پژوهش

Methylenimine is an important molecule in prebiotic chemistry [1] and is a molecule of interest in both astrobiology and astronomy [2]. Neutral H2CNH in some complex reactions is a reactive intermediate that can be produced by pyrolysis of amines and azides[3]. The compound is highly reactive, soluble in water, and sticky, thus there will be a serious challenge in experimental study of the relevant reactions. Therefore, the use of theoretical investigations can be a good alternative in this case [4]. In this study we theoretically investigate two reaction pathways for H2CNH and HNO system due to NxO(x=1,2) formation. Grand state of potential energy surfaces (PES) ,singlet, is considered. The geometries of reactants (R), products(P), intermediates (IN), and transition states (TS) were optimized using the second order Moller Plesset theory (MP2 method) in conjunction with the 6-311++G(3df,3pd) basis set. The single point energies of the stationary points are obtained at the CCSD(T)/aug-cc-pVTZ level. Rate constant of reaction pathways is computed by RRKM and TST theories for unimolecular and bimolecular reactions, respectively.