Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes
Abstract
Stability constants are central to the multiscale modeling of the thermodynamic speciation, cycling, and transport of mercury (Hg) and other contaminants in aquatic environments. However, for Hg, experimental values for many relevant complexes are not available, and for others can span ranges in excess of 10 log units. The missing data and large uncertainties lead to significant knowledge gaps in predictions of thermodynamic speciation. As an alternative to experimental measurements, thermodynamic quantities can be calculated with quantum chemical methods. Among these, density functional theory (DFT) with a polarizable continuum solvent combines accuracy with practicability. Here, we present an accurate and quick approach in which we use DFT with continuum solvation to calculate stability constants of Hg complexes with inorganic and low molecular-weight organic ligands in aqueous solution. Specifically, we use the M06/[SDD]6-31+G(d,p) level of theory in combination with a modified version of the SMD solvent model in which the solute radii are reoptimized with a scaled solvent-accessible surface approach. For the set of 37 Hg complexes used for optimization, which contain environmentally relevant functional groups and have reliable experimental stability constants, we obtain a mean unsigned error of 1.4 log units. Testing the method on an independent set of 12more »
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). UT/ORNL Center for Molecular Biophysics. Biosciences Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Biochemistry and Cellular and Molecular Biology
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). UT/ORNL Center for Molecular Biophysics. Biosciences Division
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Environmental Sciences Division
- Publication Date:
- Research Org.:
- Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Biological and Environmental Research (BER)
- OSTI Identifier:
- 1475452
- Alternate Identifier(s):
- OSTI ID: 1504015
- Grant/Contract Number:
- SC0016478; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Earth and Space Chemistry
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 11; Journal ID: ISSN 2472-3452
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; stability constants; mercury; DFT; continuum models; functional groups of dissolved organic matter
Citation Formats
Devarajan, Deepa, Lian, Peng, Brooks, Scott C., Parks, Jerry M., and Smith, Jeremy C. Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes. United States: N. p., 2018.
Web. doi:10.1021/acsearthspacechem.8b00102.
Devarajan, Deepa, Lian, Peng, Brooks, Scott C., Parks, Jerry M., & Smith, Jeremy C. Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes. United States. https://doi.org/10.1021/acsearthspacechem.8b00102
Devarajan, Deepa, Lian, Peng, Brooks, Scott C., Parks, Jerry M., and Smith, Jeremy C. Fri .
"Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes". United States. https://doi.org/10.1021/acsearthspacechem.8b00102. https://www.osti.gov/servlets/purl/1475452.
@article{osti_1475452,
title = {Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes},
author = {Devarajan, Deepa and Lian, Peng and Brooks, Scott C. and Parks, Jerry M. and Smith, Jeremy C.},
abstractNote = {Stability constants are central to the multiscale modeling of the thermodynamic speciation, cycling, and transport of mercury (Hg) and other contaminants in aquatic environments. However, for Hg, experimental values for many relevant complexes are not available, and for others can span ranges in excess of 10 log units. The missing data and large uncertainties lead to significant knowledge gaps in predictions of thermodynamic speciation. As an alternative to experimental measurements, thermodynamic quantities can be calculated with quantum chemical methods. Among these, density functional theory (DFT) with a polarizable continuum solvent combines accuracy with practicability. Here, we present an accurate and quick approach in which we use DFT with continuum solvation to calculate stability constants of Hg complexes with inorganic and low molecular-weight organic ligands in aqueous solution. Specifically, we use the M06/[SDD]6-31+G(d,p) level of theory in combination with a modified version of the SMD solvent model in which the solute radii are reoptimized with a scaled solvent-accessible surface approach. For the set of 37 Hg complexes used for optimization, which contain environmentally relevant functional groups and have reliable experimental stability constants, we obtain a mean unsigned error of 1.4 log units. Testing the method on an independent set of 12 Hg complexes reproduces the experimental stability constants to a mean unsigned error of 1.6 log units. This approach is a substantial step toward generally applicable rapid stability constant derivation for a wide range of Hg complexes, including those present in dissolved organic matter.},
doi = {10.1021/acsearthspacechem.8b00102},
journal = {ACS Earth and Space Chemistry},
number = 11,
volume = 2,
place = {United States},
year = {Fri Sep 28 00:00:00 EDT 2018},
month = {Fri Sep 28 00:00:00 EDT 2018}
}
Web of Science
Figures / Tables:
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