Presentation Title
Computational Analysis of Hydrogen Bonding Organoferroelectric Dimers
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.
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.