Computational Chemistry Data for "Synthesis and Hydrolysis of Atmospherically Relevant Monoterpene-Derived Organic Nitrates": 02-12-2021 and 03-01-2021
The data describe density functional theory (DFT) calculations of the pH dependent reaction barriers for the hydrolysis of four different monoterpene nitrates. These data are used to predict experimental reactivities and determine the underlying chemical mechanism for organic nitrate hydrolysis.
This dataset is associated with the following publication:
Wang, Y., I. Piletic, M. Takeuchi, T. Xu, S. France, and N.L. Ng. Synthesis and Hydrolysis of Atmospherically Relevant Monoterpene-Derived Organic Nitrates. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 55(21): 14595-14606, (2021).
Complete Metadata
| accessLevel | public |
|---|---|
| bureauCode |
[
"020:00"
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|
| contactPoint |
{
"fn": "Ivan Piletic",
"hasEmail": "mailto:piletic.ivan@epa.gov"
}
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| describedBy | https://pasteur.epa.gov/uploads/10.23719/1524466/documents/COMPCHEMDataDictionary.docx |
| describedByType | application/vnd.openxmlformats-officedocument.wordprocessingml.document |
| description | The data describe density functional theory (DFT) calculations of the pH dependent reaction barriers for the hydrolysis of four different monoterpene nitrates. These data are used to predict experimental reactivities and determine the underlying chemical mechanism for organic nitrate hydrolysis. This dataset is associated with the following publication: Wang, Y., I. Piletic, M. Takeuchi, T. Xu, S. France, and N.L. Ng. Synthesis and Hydrolysis of Atmospherically Relevant Monoterpene-Derived Organic Nitrates. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 55(21): 14595-14606, (2021). |
| distribution |
[
{
"title": "MonoterpeneHydrolysisBarriers_2_2021-03-01_DataInPaperAndSI.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1524466/MonoterpeneHydrolysisBarriers_2_2021-03-01_DataInPaperAndSI.xlsx"
},
{
"title": "NEBCalcs_apineneHN_bpineneHN_2021-02-12_DataInSI.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1524466/NEBCalcs_apineneHN_bpineneHN_2021-02-12_DataInSI.xlsx"
}
]
|
| identifier | https://doi.org/10.23719/1524466 |
| keyword |
[
"Chemical Mechanism",
"Density functional theory",
"atmospheric chemistry",
"computational chemistry",
"hydrolysis",
"organic nitrate"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2021-10-15 |
| programCode |
[
"020:000"
]
|
| publisher |
{
"name": "U.S. EPA Office of Research and Development (ORD)",
"subOrganizationOf": {
"name": "U.S. Environmental Protection Agency",
"subOrganizationOf": {
"name": "U.S. Government"
}
}
}
|
| references |
[
"https://doi.org/10.1021/acs.est.1c05310"
]
|
| rights |
null
|
| title | Computational Chemistry Data for "Synthesis and Hydrolysis of Atmospherically Relevant Monoterpene-Derived Organic Nitrates": 02-12-2021 and 03-01-2021 |
