Microhydration of Hexachlorophosphate Anion

Author

Anna RobertsonFollow

Date of Award

Spring 5-14-2023

Document Type

Undergraduate Thesis

Department

Chemistry and Biochemistry

First Advisor

Greg Tschumper

Second Advisor

Ryan C. Fortenberry

Third Advisor

Steven R. Davis

Relational Format

Dissertation/Thesis

Abstract

The microhydration of the hexafluorophosphate anion has been the focus of many previous experimental and computational studies, due to its use in room temperature ionic liquids.This preliminary study examines the analogous hexachlorophosphate anion and its interactions with one to two water molecules (PCl₆⁻(H₂O)_n, n = 1-2), identifying the structural and energetic differences in the microhydration of PCl₆⁻ versus PF₆⁻. A systematic investigation of the possible orientations of one to two water molecules around PCl₆⁻ was done. Full geometry optimizations were performed using the ab initio method of MP2 in conjunction with a correlation consistent triple-zeta basis set augmented with diffuse functions on all non-hydrogen atoms (cc-pVTZ for H and aug-cc-pVTZ for P, Cl, and O; denoted as haTZ). Harmonic vibrational frequencies were also computed for all stationary points using the same methods and basis set. Results will be presented that highlight some distinct structural and energetic differences between the small hydrates of PCl₆⁻ and of PF₆⁻.

Recommended Citation

Robertson, Anna, "Microhydration of Hexachlorophosphate Anion" (2023). Honors Theses. 2915.
https://egrove.olemiss.edu/hon_thesis/2915

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