Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethane.

Solvejg Jørgensen; Allan Gross

Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethane.

Department of Chemistry

Abstract

The reaction mechanisms between ammonia and two secondary organic aerosol (SOA) precursors from ozonolysis of alkenes - namely the secondary ozonide (SOZ) and hydroxyl substituted ester (HSE) have been investigated using quantum mechanics calculations. For the reaction between ammonia and SOZ, three reaction channels were found (i) an aldehyde, a hydrogen peroxide and an imine, (ii) two aldehydes and a hydroxylamine, (iii) a hydroxyalkyl hydroperoxide and an imine. For the reaction involving the HSE the reaction products are an aldehyde, carboxylic acid and ammonia. The B3LYP method with 6-311++G(2d,2p) basis set was employed for the geometry optimisation of the stationary points. Gaussian 2 and Gaussian 3 levels of theory have been used to optimise and refine the energy. From an energetic point of view, it is concluded that the reaction between ammonia and HSE is in favour compared to the one with the SOZ.

Original language	English
Journal	Chemical Physics
Volume	369
Pages (from-to)	8-15
ISSN	0301-0104
Publication status	Published - 2009

Cite this

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title = "Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethane.",

abstract = " The reaction mechanisms between ammonia and two secondary organic aerosol (SOA) precursors from ozonolysis of alkenes - namely the secondary ozonide (SOZ) and hydroxyl substituted ester (HSE) have been investigated using quantum mechanics calculations. For the reaction between ammonia and SOZ, three reaction channels were found (i) an aldehyde, a hydrogen peroxide and an imine, (ii) two aldehydes and a hydroxylamine, (iii) a hydroxyalkyl hydroperoxide and an imine. For the reaction involving the HSE the reaction products are an aldehyde, carboxylic acid and ammonia. The B3LYP method with 6-311++G(2d,2p) basis set was employed for the geometry optimisation of the stationary points. Gaussian 2 and Gaussian 3 levels of theory have been used to optimise and refine the energy. From an energetic point of view, it is concluded that the reaction between ammonia and HSE is in favour compared to the one with the SOZ. ",

author = "Solvejg J{\o}rgensen and Allan Gross",

year = "2009",

language = "English",

volume = "369",

pages = "8--15",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

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TY - JOUR

T1 - Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethane.

AU - Jørgensen, Solvejg

AU - Gross, Allan

PY - 2009

Y1 - 2009

N2 - The reaction mechanisms between ammonia and two secondary organic aerosol (SOA) precursors from ozonolysis of alkenes - namely the secondary ozonide (SOZ) and hydroxyl substituted ester (HSE) have been investigated using quantum mechanics calculations. For the reaction between ammonia and SOZ, three reaction channels were found (i) an aldehyde, a hydrogen peroxide and an imine, (ii) two aldehydes and a hydroxylamine, (iii) a hydroxyalkyl hydroperoxide and an imine. For the reaction involving the HSE the reaction products are an aldehyde, carboxylic acid and ammonia. The B3LYP method with 6-311++G(2d,2p) basis set was employed for the geometry optimisation of the stationary points. Gaussian 2 and Gaussian 3 levels of theory have been used to optimise and refine the energy. From an energetic point of view, it is concluded that the reaction between ammonia and HSE is in favour compared to the one with the SOZ.

AB - The reaction mechanisms between ammonia and two secondary organic aerosol (SOA) precursors from ozonolysis of alkenes - namely the secondary ozonide (SOZ) and hydroxyl substituted ester (HSE) have been investigated using quantum mechanics calculations. For the reaction between ammonia and SOZ, three reaction channels were found (i) an aldehyde, a hydrogen peroxide and an imine, (ii) two aldehydes and a hydroxylamine, (iii) a hydroxyalkyl hydroperoxide and an imine. For the reaction involving the HSE the reaction products are an aldehyde, carboxylic acid and ammonia. The B3LYP method with 6-311++G(2d,2p) basis set was employed for the geometry optimisation of the stationary points. Gaussian 2 and Gaussian 3 levels of theory have been used to optimise and refine the energy. From an energetic point of view, it is concluded that the reaction between ammonia and HSE is in favour compared to the one with the SOZ.

M3 - Journal article

SN - 0301-0104

VL - 369

SP - 8

EP - 15

JO - Chemical Physics

JF - Chemical Physics

ER -