Charge Density Analysis of an Organic Ferroelectric. Croconic Acid: an Experimental and Theoretical Study

被引：28

作者：

Zhurov, Vladimir V. ^{[1
]}

Pinkerton, A. Alan ^{[1
]}

机构：

[1] Univ Toledo, Dept Chem, Toledo, OH 43606 USA

来源：

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE | 2013年 / 639卷 / 11期

基金：

美国国家科学基金会;

关键词：

Croconic acid; X-ray diffraction; DFT calculations; Charge density; Topological analysis; QTAIM; Hydrogen bonds; pi-Stacking; Ferroelectric; High density; RAY-DIFFRACTION DATA; ELECTRON-DENSITY; WAVE-FUNCTIONS; TOPOLOGICAL PROPERTIES; CRYSTAL; TRANSFERABILITY; TRANSITION; MODEL; ATOMS;

D O I：

10.1002/zaac.201200506

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The charge density in the high density ( = 1.912 gcm(-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.

引用

页码：1969 / 1978

页数：10

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