Event Title

Computational Analysis of Hydrogen Bonding Organoferroelectric Dimers

Presenter Information

Moises Romero

Presentation Type

Oral Presentation

College

College of Natural Sciences

Major

Chemistry and Biochemistry

Session Number

3

Location

RM 211

Faculty Mentor

Dr. Kimberly Cousins

Juror Names

Moderator: Dr. Kimberly Cousins

Start Date

5-19-2016 5:00 PM

End Date

5-19-2016 5:20 PM

Abstract

Croconic Acid, 3-Hydroxyphenalenone (3-HPLN), 2-phenylmalodialdehyde (PHMDA), cyclobutene-1, 2-dicarboxylic acid (CBDC), and certain bromanilic/chloranilic acid with phenazine/2, 3-di (2-pyridinyl) pyrazine dimers are known hydrogenbonded organoferroelectrics. This study seeks to build a simple model to predict experimental constants for organoferroelectric hydrogen-bonded systems, based on calculated parameters. Hydrogen-bonded dimers extracted from the crystal structures for materials named above were subject to calculations of interaction energies and vibrational energies, using the Hartree-Fock method and the 6-311G* basis set. Calculated parameters were compared with published experimental data: coercive field, polarization and Curie point, in order to look for correlations between the values. No linear trend was observed, however; there were visible relationships represented by clustering of chemically similar systems in the graphs. Further studies are being done with a focus on vibrational energy. Special parameters including hydrogen bond angle and dipoles are being observed to improve the predictive model.

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May 19th, 5:00 PM May 19th, 5:20 PM

Computational Analysis of Hydrogen Bonding Organoferroelectric Dimers

RM 211

Croconic Acid, 3-Hydroxyphenalenone (3-HPLN), 2-phenylmalodialdehyde (PHMDA), cyclobutene-1, 2-dicarboxylic acid (CBDC), and certain bromanilic/chloranilic acid with phenazine/2, 3-di (2-pyridinyl) pyrazine dimers are known hydrogenbonded organoferroelectrics. This study seeks to build a simple model to predict experimental constants for organoferroelectric hydrogen-bonded systems, based on calculated parameters. Hydrogen-bonded dimers extracted from the crystal structures for materials named above were subject to calculations of interaction energies and vibrational energies, using the Hartree-Fock method and the 6-311G* basis set. Calculated parameters were compared with published experimental data: coercive field, polarization and Curie point, in order to look for correlations between the values. No linear trend was observed, however; there were visible relationships represented by clustering of chemically similar systems in the graphs. Further studies are being done with a focus on vibrational energy. Special parameters including hydrogen bond angle and dipoles are being observed to improve the predictive model.