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 C...

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Autor principal:	Mohamad Akbar Ali
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d2ecb682b11c4f04806dc9e4faec76d7
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spelling	oai:doaj.org-article:d2ecb682b11c4f04806dc9e4faec76d72021-12-02T16:31:53ZComputational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules10.1038/s41598-020-67515-32045-2322https://doaj.org/article/d2ecb682b11c4f04806dc9e4faec76d72020-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-67515-3https://doaj.org/toc/2045-2322Abstract 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 $$(\mu VTST)$$ (μVTST) and Rice–Ramsperger–Kassel–Marcus/master equation (RRKM/ME) simulations. The PES along the reaction path forming a weakly bound complex (CH2NH⋯H2O) was located using VTST and $$\mu$$ μ VTST, 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 CH2NH + H2O → CH2NH⋯H2O is pressure -and temperature-dependent. The calculated atmospheric lifetimes of CH2NH⋯H2O (~ 8 min) are too short to undergo secondary bimolecular reactions with other atmospheric species. Our results suggest that the formation of CH2O and NH3 likely to occur in the combustion of biomass burning but the rate of formation CH2O and NH3 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 CH2O and NH3 remain negligible.Mohamad Akbar AliNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-13 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Mohamad Akbar Ali Computational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules
description	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 $$(\mu VTST)$$ (μVTST) and Rice–Ramsperger–Kassel–Marcus/master equation (RRKM/ME) simulations. The PES along the reaction path forming a weakly bound complex (CH2NH⋯H2O) was located using VTST and $$\mu$$ μ VTST, 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 CH2NH + H2O → CH2NH⋯H2O is pressure -and temperature-dependent. The calculated atmospheric lifetimes of CH2NH⋯H2O (~ 8 min) are too short to undergo secondary bimolecular reactions with other atmospheric species. Our results suggest that the formation of CH2O and NH3 likely to occur in the combustion of biomass burning but the rate of formation CH2O and NH3 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 CH2O and NH3 remain negligible.
format	article
author	Mohamad Akbar Ali
author_facet	Mohamad Akbar Ali
author_sort	Mohamad Akbar Ali
title	Computational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules
title_short	Computational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules
title_full	Computational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules
title_fullStr	Computational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules
title_full_unstemmed	Computational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules
title_sort	computational studies on the gas phase reaction of methylenimine (ch2nh) with water molecules
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/d2ecb682b11c4f04806dc9e4faec76d7
work_keys_str_mv	AT mohamadakbarali computationalstudiesonthegasphasereactionofmethyleniminech2nhwithwatermolecules
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Computational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules

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