Topological investigations of mixtures containing cyclic ether and cyclic alkanones

Malik, Sunita; Sharma, Dimple; Sharma, V.K.

doi:10.1016/j.molliq.2016.09.025

Cited by 9 publications

(2 citation statements)

References 60 publications

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“…Epoxides, a class of cyclic ethers, are one such OVOCs that are emitted into the atmosphere from various anthropogenic sources and have a wide range of uses in many industries . Epoxides are very versatile and can act as a key intermediate, where they act as an important precursor for the synthesis of various functionalized compounds like diols, ethers, amino-alcohols, etc. , Epoxides are also used as the starting material for the polymerization reaction to form epoxy resins. , Furthermore, epoxides have shown huge potential in mitigating the greenhouse effect by capturing and storing carbon dioxide (CO 2 ).…”

Section: Introductionmentioning

confidence: 99%

Investigating the Atmospheric Fate and Kinetics of OH Radical-Initiated Oxidation Reactions for Epoxybutane Isomers: Theoretical Insight

Daimari,

Changmai,

Sarma

2024

J. Phys. Chem. A

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Epoxides, which belong to the category of oxygenated volatile organic compounds (OVOCs), are emitted into the atmosphere by an array of sources and can impact both human and environmental well-being significantly. This study involves comprehensive computational analyses aimed at investigating the mechanism, thermodynamic aspects, and reaction kinetics associated with hydrogen abstraction reactions of cis-2,3-epoxybutane, trans-2,3epoxybutane, and 1,2-epoxybutane by OH radicals. The potential energy diagrams involving all of the species for each specific pathway were constructed at the CCSD(T)/aug-cc-pVTZ//M06-2X/cc-pVTZ level of theory. The rate coefficients for all possible pathways were calculated using the Rice−Ramsperger−Kassel−Marcus master equation (RRKM-ME) corrected by Eckart tunneling within the 200−350 K temperature range and 1 atm pressure. The overall rate coefficients of the reaction of cis-2,3-epoxybutane, trans-2,3epoxybutane, and 1,2-epoxybutane with OH radicals at 298.15 K were found to be 0.32 × 10 −12 , 0.33 × 10 −12 , and 0.66 × 10 −12 cm 3 molecule −1 s −1 , respectively. We also studied the atmospheric lifetime and photochemical ozone creation potential (POCP) of all three compounds. In addition, we have provided extensive degradation pathways for the product radicals formed from the initial reaction with OH radicals in the presence of O 2 and NO. The study showed that the product radicals can result in various harmful end products, including grade 1 and grade 2 carcinogens, as listed by the World Health Organization (WHO).

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Section: Introductionmentioning

confidence: 99%

Investigating the Atmospheric Fate and Kinetics of OH Radical-Initiated Oxidation Reactions for Epoxybutane Isomers: Theoretical Insight

Daimari,

Changmai,

Sarma

2024

J. Phys. Chem. A

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“…They are widely distributed in the atmosphere from anthropogenic sources and have important applications in chemical industries due their strong proton affinity. 1 They are often used as intermediates in the synthesis of various industrial polymers, and also in electroplating, lithium batteries, polymers and gasoline production. [2][3][4][5] Furthermore, cycloaliphatic epoxides like cyclohexene oxide (CHO), are one of the major types of epoxy resins utilized in coatings industry.…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical study of the reactivity of a series of epoxides with chlorine atoms at 298 K

Tovar

Haack

Barnes

et al. 2021

Phys. Chem. Chem. Phys.

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Excess Molar Enthalpies for Binary and Ternary Mixtures Containing Cyclic Ethers, Lactam and Cyclic Ketones

et al. 2017

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Topological investigations of mixtures containing cyclic ether and cyclic alkanones

Cited by 9 publications

References 60 publications

Investigating the Atmospheric Fate and Kinetics of OH Radical-Initiated Oxidation Reactions for Epoxybutane Isomers: Theoretical Insight

Investigating the Atmospheric Fate and Kinetics of OH Radical-Initiated Oxidation Reactions for Epoxybutane Isomers: Theoretical Insight

Experimental and theoretical study of the reactivity of a series of epoxides with chlorine atoms at 298 K

Excess Molar Enthalpies for Binary and Ternary Mixtures Containing Cyclic Ethers, Lactam and Cyclic Ketones

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