期刊
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
卷 639, 期 11, 页码 1969-1978出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/zaac.201200506
关键词
Croconic acid; X-ray diffraction; DFT calculations; Charge density; Topological analysis; QTAIM; Hydrogen bonds; pi-Stacking; Ferroelectric; High density
资金
- National Science Foundation [NSF-CHE-1213329]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1213329] Funding Source: National Science Foundation
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据