Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids

The Journal of Physical Chemistry. a
Aleksandar Y MehandzhiyskiBrian A Grimes

Abstract

In this work, interactions between carboxylate ions and calcium or sodium ions are investigated via density functional theory (DFT). Despite the ubiquitous presence of these interactions in natural and industrial chemical processes, few DFT studies on these systems exist in the literature. Special focus has been placed on determining the influence of the multibody interactions (with up to 4 carboxylates and one metal ion) on an effective pair-interaction potential, such as those used in molecular mechanics (MM). Specifically, DFT calculations are employed to quantify an effective pair-potential that implicitly includes multibody interactions to construct potential energy curves for carboxylate-metal ion pairs. The DFT calculated potential curves are compared to a widely used molecular mechanics force field (OPLS-AA). The calculations indicate that multibody effects do influence the energetic behavior of these ionic pairs and the extent of this influence is determined by a balance between (a) charge transfer from the carboxylate to the metal ions which stabilizes the complex and (b) repulsion between carboxylates, which destabilizes the complex. Additionally, the potential curves of the complexes with 1 and 2 carboxylates and on...Continue Reading

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Citations

Oct 31, 2015·The Journal of Physical Chemistry. B·Samapan SikdarJ Chakrabarti
Apr 11, 2017·Chemical Communications : Chem Comm·Balaram MohapatraSandeep Verma
Mar 28, 2019·Annual Review of Biophysics·Zhifeng JingPengyu Ren
Nov 12, 2019·Analytical and Bioanalytical Chemistry·Ignacio PedreGraciela Alicia González
Apr 2, 2021·Metallomics : Integrated Biometal Science·E D BarbosaU L Fulco
Jul 27, 2021·Inorganic Chemistry·Ransel BarzagaSergio Díaz-Tendero
Dec 16, 2016·The Journal of Physical Chemistry. B·Mark J Stevens, Susan L B Rempe
Nov 14, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·T Rios-CarvajalT Hassenkam

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