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The atmospheric impact of halogenated cycloalkanes (cyc-CnXs, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study
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The atmospheric impact of halogenated cycloalkanes (cyc-CnXs, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study
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Journal Article
The atmospheric impact of halogenated cycloalkanes (cyc-CnXs, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study
2024
Overview
Halogenated cycloalkanes (cyc-C
n
X
s
,
n
= 4, 5 & 6 and X = H, F & Cl) benefit the environment and the economy. These chemicals have various industrial and agricultural applications due to their low Global Warming Potential (GWP) and negligible ozone depletion Potential (ODP). This study uses ab initio methods, MP2, and density functional theory (B3LYP, M06-2X, and ωB97x-D) to investigate the atmospheric impacts. Utilizing these methodologies, we have calculated radiative efficiencies (REs), Global Warming Potential (GWP), Global Temperature change Potential (GTP), integrated Global Temperature change Potential (iGTP), ozone depletion Potential (ODP), photo ozone creation Potential (POCP), and acidification Potential (AP) of cyc-C
n
X
s
(
n
= 4, 5 & 6 and X = H, F & Cl) compounds. For atmospheric reactivity analysis (NCI, MEP, and FMO), we employed the ωB97x-D/def2-TZVP level of theory. FMO analysis demonstrated that cyclo-α-C
6
H
6
Cl
6
and cyclo-γ-C
6
H
6
Cl
6
have a reduced energy gap and higher reactivity than other chemicals. Ab initio and DFT calculations conclude that several fluorine atom-containing molecules always have a significant radiative efficiency value. We have evaluated the cyc-C
n
X
s
(
n
= 4, 5 & 6 and X = H, F & Cl) dielectric strength (DS). We have found none of them could be used as an insulating material to replace SF
6
.
Publisher
Springer Berlin Heidelberg,Springer Nature B.V
