Premium
Charge Density Analysis of an Organic Ferroelectric. Croconic Acid: an Experimental and Theoretical Study
Author(s) -
Zhurov Vladimir V.,
Pinkerton A. Alan
Publication year - 2013
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201200506
Subject(s) - multipole expansion , dipole , ferroelectricity , heteronuclear molecule , charge density , debye , polarization (electrochemistry) , intermolecular force , diffraction , density functional theory , condensed matter physics , materials science , debye model , chemistry , computational chemistry , physics , molecule , dielectric , optics , organic chemistry , quantum mechanics , optoelectronics
Abstract The charge density in the high density ( ρ = 1.912 g · cm –3 ) organic ferroelectric, croconic acid, was determined from low temperature (20 K) X‐ray diffraction data, and DFT theoretical calculations. The high density was associated with strong intermolecular interaction energies. The spontaneous polarization is correlated with the derived molecular dipole moment (9.3 Debye). Improvements in multipole refinement protocols are described. Limitations in the multipole model with respect to heteronuclear bond properties are discussed.