Computational Analysis of Hydrogen Bonding Organoferroelectric Dimers

Undergraduate #163
Discipline: Chemistry and Chemical Sciences
Subcategory: Chemistry (not Biochemistry)

Moises Romero - CSU San Bernardino
Co-Author(s): Nathan Tierce, CSU San Bernardino, San Bernardino, CA

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Croconic Acid, 3-Hydroxyphenalenone (3-HPLN), 2phenylmalodialdehyde (PHMDA), cyclobutene-1, 2-dicarboxylic acid(CBDC), and certain bromanilic/chloranilic acid with phenazine/2,3-Di(2-pyridinyl)pyrazine dimers are known hydrogen-bonded 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, examined using the Hartree-Fock method and the 6311G* 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 using additional special parameters including the relationship between the hydrogen bonding angle of the dimers to the direction of ferroelectric reversal, the hydrogen bond distance and polarity measure, to improve the predictive model.

Funder Acknowledgement(s): This work was funded in part by the NSF-HRD 1435163, CSUSB Center for Materials Science.

Faculty Advisor: Kimberley Cousins,