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).

Data and Resources

Field Value
accessLevel public
bureauCode {020:00}
catalog_conformsTo https://project-open-data.cio.gov/v1.1/schema
describedBy https://pasteur.epa.gov/uploads/10.23719/1524466/documents/COMPCHEMDataDictionary.docx
describedByType application/vnd.openxmlformats-officedocument.wordprocessingml.document
identifier https://doi.org/10.23719/1524466
license https://pasteur.epa.gov/license/sciencehub-license.html
modified 2021-10-15
programCode {020:000}
publisher U.S. EPA Office of Research and Development (ORD)
publisher_hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
references {https://doi.org/10.1021/acs.est.1c05310}
resource-type Dataset
source_datajson_identifier true
source_hash 120761c5357a5fea0bbfa5eb52c61b786ca6454a
source_schema_version 1.1
Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • AmeriGEO
  • AmeriGEOSS
  • CKAN
  • GEO
  • GEOSS
  • National
  • North America
  • United States
  • atmospheric-chemistry
  • chemical-mechanism
  • computational-chemistry
  • density-functional-theory
  • hydrolysis
  • organic-nitrate
isopen False
license_id other-license-specified
license_title other-license-specified
maintainer Ivan Piletic
maintainer_email piletic.ivan@epa.gov
metadata_created 2025-09-23T14:21:25.730664
metadata_modified 2025-09-23T14:21:25.730669
notes 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).
num_resources 2
num_tags 14
title Computational Chemistry Data for "Synthesis and Hydrolysis of Atmospherically Relevant Monoterpene-Derived Organic Nitrates": 02-12-2021 and 03-01-2021