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Presentation Title

Computational Modeling of Nickel Thiophosphate IR Spectra

Student Presenter(s) and Advisor

Grant Alexander '14Follow

Location

Calvin Durand

Abstract

Observing the stretching of chemical bonds provides chemists a powerful tool with which to evaluate molecular structure. In the laboratory, four new nickel thiophosphate salts, [EMIM]2[Ni(P2S8)2], [EMIM]3[Ni(P2S8) (P3S8)], [EMIM]4[Ni(P3S8)2], and [EMIM]7[(NiP3S8)4(PS4)], were prepared and the bond stretching was evaluated using infrared spectroscopy (IR). The experimental data obtained, however, were not clear enough to assign stretches specific to the nickel thiophosphate anions. Computational methods are now being used to aid in the assignment of the stretching and to evaluate the usefulness of modeling applied to heavy atom inorganic anions.

Presentation Type

Poster

Start Date

4-9-2013 1:00 PM

End Date

4-9-2013 2:30 PM

Panel

Posters

Field of Study for Presentation

Chemistry

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Apr 9th, 1:00 PM Apr 9th, 2:30 PM

Computational Modeling of Nickel Thiophosphate IR Spectra

Calvin Durand

Observing the stretching of chemical bonds provides chemists a powerful tool with which to evaluate molecular structure. In the laboratory, four new nickel thiophosphate salts, [EMIM]2[Ni(P2S8)2], [EMIM]3[Ni(P2S8) (P3S8)], [EMIM]4[Ni(P3S8)2], and [EMIM]7[(NiP3S8)4(PS4)], were prepared and the bond stretching was evaluated using infrared spectroscopy (IR). The experimental data obtained, however, were not clear enough to assign stretches specific to the nickel thiophosphate anions. Computational methods are now being used to aid in the assignment of the stretching and to evaluate the usefulness of modeling applied to heavy atom inorganic anions.