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In this work, we used quantum chemical methods and chemical kinetic models to answer the question of whether or not formaldehyde (CH 2 O) and ammonia (NH 3 ) can be produced from gas phase hydration of methylenimine (CH 2 NH). The potential energy surfaces (PESs) of CH 2 NH + H 2 O → CH 2 O + NH 3  and CH 2 NH + 2H 2 O → CH 2 O + NH 3  + H 2 O 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    \documentclass[12pt]{minimal} 				\usepackage{amsmath} 				\usepackage{wasysym}  				\usepackage{amsfonts}  				\usepackage{amssymb}  				\usepackage{amsbsy} 				\usepackage{mathrsfs} 				\usepackage{upgreek} 				\setlength{\oddsidemargin}{-69pt} 				\begin{document}$$(\mu VTST)$$\end{document}    (  μ  V  T  S  T  )and Rice–Ramsperger–Kassel–Marcus/master equation (RRKM/ME) simulations. The PES along the reaction path forming a weakly bound complex (CH 2 NH⋯H 2 O) was located using VTST and    \documentclass[12pt]{minimal} 				\usepackage{amsmath} 				\usepackage{wasysym}  				\usepackage{amsfonts}  				\usepackage{amssymb}  				\usepackage{amsbsy} 				\usepackage{mathrsfs} 				\usepackage{upgreek} 				\setlength{\oddsidemargin}{-69pt} 				\begin{document}$$\mu$$\end{document}   μVTST, however, the PES along the tight transition state was characterized by VTST with small curvature tunneling (SCT) approach. The results show that the formation of CH 2 NH + H 2 O → CH 2 NH⋯H 2 O is pressure -and temperature-dependent. The calculated atmospheric lifetimes of CH 2 NH⋯H 2 O (~ 8 min) are too short to undergo secondary bimolecular reactions with other atmospheric species. Our results suggest that the formation of CH 2 O and NH 3  likely to occur in the combustion of biomass burning but the rate of formation CH 2 O and NH 3  is predicted to be negligible under atmospheric conditions. When a second water molecule is added to the reaction, the results suggest that the rates of formation of CH 2 O and NH 3  remain negligible.

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