Computational studies on the gas phase reaction of methylenimine (CH₂NH) with water molecules.

ABSTRACT: In this work, we used quantum chemical methods and chemical kinetic models to answer the question of whether or not formaldehyde (CH₂O) and ammonia (NH₃) can be produced from gas phase hydration of methylenimine (CH₂NH). The potential energy surfaces (PESs) of CH₂NH + H₂O → CH₂O + NH₃ and CH₂NH + 2H₂O → CH₂O + NH₃ + H₂O reactions were computed using CCSD(T)/6-311++G(3d,3pd)//M06-2X/6-311++G(3d,3pd) level. The temperature-and pressure-dependent rate constants were calculated using variational transition state theory (VTST), microcanonical variational transition state theory [Formula: see text] and Rice-Ramsperger-Kassel-Marcus/master equation (RRKM/ME) simulati

SUBMITTER: Ali MA 

PROVIDER: S-EPMC7335075 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature