Computational Analysis of Various Reactions Between Hydroxyl Radicals and Organic Mercury Species

Simple item page
dc.contributor.advisorSu, Yi
dc.contributor.advisorDubrovskiy, Anton
dc.contributor.committeeMemberWang, Daniel
dc.creatorPerry, Cody James
dc.creator.orcid0000-0002-2461-0095
dc.date.accessioned2022-02-23T15:53:35Z
dc.date.available2022-02-23T15:53:35Z
dc.date.created2021-08
dc.date.issued2021-07-29
dc.date.submittedAugust 2021
dc.date.updated2022-02-23T15:53:36Z
dc.description.abstractThe interactions between hydroxy radicals and both dimethylmercury and methylmercury hydroxide have been studied using ab-initio methods. The density functional theory (DFT) method M06-2X was used to optimize the structures of the stationary points in each reaction channel. The single point energies were determined using coupled-cluster theory (CCSD(T)). For the reaction with dimethylmercury there are three possible channels, with the favored product as methylmercury hydroxide with the smallest energy barrier of 7.3 kcal mol-1 (k(TST)=1.23x10-12 cm3 molecule-1 s-1). For the reaction between hydroxyl radical and methylmercury hydroxide there are six possible channels with the most probable channel being a hydrogen abstraction to form MeHgO radical. This channel has the lowest energy barrier of 2.5 kcal mol-1 with a rate constant of 3.87x10-9 cm3 molecule-1 s 1. Based on these results, dimethylmercury will undergo demethylation due to hydroxyl radicals whereas methylmercury hydroxide will not.
dc.format.mimetypeapplication/pdf
dc.identifier.urihttps://hdl.handle.net/10657.1/2630
dc.language.isoen
dc.subjectOrganic Mercury
dc.subjectDimethyl mercury
dc.subjectComputational chemistry
dc.titleComputational Analysis of Various Reactions Between Hydroxyl Radicals and Organic Mercury Species
dc.typeThesis
dc.type.materialtext
thesis.degree.grantorUniversity of Houston-Clear Lake
thesis.degree.levelMasters
thesis.degree.nameMaster of Science

Files

Original bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
PERRY-MASTERSTHESIS-2021.pdf
Size:
1.88 MB
Format:
Adobe Portable Document Format
Download

License bundle

Now showing 1 - 2 of 2
No Thumbnail Available
Name:
LICENSE.txt
Size:
1.86 KB
Format:
Plain Text
Description:
Download
No Thumbnail Available
Name:
PROQUEST_LICENSE.txt
Size:
4.45 KB
Format:
Plain Text
Description:
Download

Collections

Theses and Dissertations
College of Science and Engineering Projects and Theses