Presentation Title

Synthesis and Structure Prediction of a Novel, Potentially Electroactive, Organic Material

Start Date

November 2016

End Date

November 2016

Location

HUB 302-145

Type of Presentation

Poster

Abstract

Dielectric materials are important because they have the potential to serve as components for electronic devices, such as computer processors and solid-state memory. The development and use of organic dielectric materials would eliminate the need to use rare earth metals, and reduce toxicity in the production of dielectrics. Croconic Acid and Diisopropylamine (DIPA) were selected for this study, because they are components of known organic ferroelectric crystals. A computational and experimental investigation was conducted on whether the two species would exhibit hydrogen bonding interactions and form a co-crystalline salt, and whether the new compound would display interesting dielectric behavior. Using ConQuest v1.6-8 and Mercury v3.6-8 from the Cambridge Crystallographic Data Center, and Wavefunction’s Spartan ’14 software, an initial complex was constructed of DIPA cation interacting with Croconate dianion. Mercury software was used in order to find the interaction sites of each molecule, which served as a guide in the development of the initial complex. Afterwards, geometry and energy optimization calculations were conducted under Spartan, using Hartree-Fock method. This was done in order to find a stable and low-energy geometry of the trimeric salt. Spartan was then used to generate a theoretical NMR spectrum of the trimeric salt. Concurrently, Diisopropylamine was added to Croconic Acid, and a reaction was immediately observed. When the product was recrystallized, the resulting crystals provided a clean NMR spectrum that closely matched the predicted NMR spectrum. The co-crystal structure was placed in a unit cell and prepared for calculations under VASP v5.4 software. Geometry and energy calculations were conducted through VASP in order to find a stable, low-energy theoretical unit cell of the crystal structure. The next steps in this study will be to obtain the X-Ray crystal structure and compare it to the theoretical unit cell, and to test the single crystals for dielectric behaviors.

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Nov 12th, 1:00 PM Nov 12th, 2:00 PM

Synthesis and Structure Prediction of a Novel, Potentially Electroactive, Organic Material

HUB 302-145

Dielectric materials are important because they have the potential to serve as components for electronic devices, such as computer processors and solid-state memory. The development and use of organic dielectric materials would eliminate the need to use rare earth metals, and reduce toxicity in the production of dielectrics. Croconic Acid and Diisopropylamine (DIPA) were selected for this study, because they are components of known organic ferroelectric crystals. A computational and experimental investigation was conducted on whether the two species would exhibit hydrogen bonding interactions and form a co-crystalline salt, and whether the new compound would display interesting dielectric behavior. Using ConQuest v1.6-8 and Mercury v3.6-8 from the Cambridge Crystallographic Data Center, and Wavefunction’s Spartan ’14 software, an initial complex was constructed of DIPA cation interacting with Croconate dianion. Mercury software was used in order to find the interaction sites of each molecule, which served as a guide in the development of the initial complex. Afterwards, geometry and energy optimization calculations were conducted under Spartan, using Hartree-Fock method. This was done in order to find a stable and low-energy geometry of the trimeric salt. Spartan was then used to generate a theoretical NMR spectrum of the trimeric salt. Concurrently, Diisopropylamine was added to Croconic Acid, and a reaction was immediately observed. When the product was recrystallized, the resulting crystals provided a clean NMR spectrum that closely matched the predicted NMR spectrum. The co-crystal structure was placed in a unit cell and prepared for calculations under VASP v5.4 software. Geometry and energy calculations were conducted through VASP in order to find a stable, low-energy theoretical unit cell of the crystal structure. The next steps in this study will be to obtain the X-Ray crystal structure and compare it to the theoretical unit cell, and to test the single crystals for dielectric behaviors.