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Quantum Chemical Investigations of Abiotic Dimethylmercury Formation


EMSL Project ID
50011

Abstract

Abstract

Dimethylmercury is a highly toxic substance that is produced naturally in the environment. Recently, it was shown that dimethylmercury can be formed from monomethylmercury on reduced sulfur minerals and also in the presence of low molecular weight dithiols. Here, we propose to perform relativistic density functional theory calculations to determine the mechanism of this reaction. Assistance from EMSL Staff and access to supercomputing resources will enable rapid completion of the project.

Project Details

Project type
Limited Scope
Start Date
2017-07-21
End Date
2017-09-20
Status
Closed

Team

Principal Investigator

Jerry Parks
Institution
Oak Ridge National Laboratory

Team Members

Peng Lian
Institution
Oak Ridge National Laboratory

Niranjan Govind
Institution
Pacific Northwest National Laboratory