Determining the strengths of hydrogen bonds in solid-state ammonia and urea: Insight from periodic DFT calculations

被引：38

作者：

Morrison, CA

Siddick, MM

机构：

[1] Univ Edinburgh, Sch Chem, Edinburgh EH9 3JJ, Midlothian, Scotland

[2] Univ Edinburgh, Sch Chem, Edinburgh EH9 3JZ, Midlothian, Scotland

[3] Univ Edinburgh, Sch Phys, Edinburgh EH9 3JZ, Midlothian, Scotland

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2003年 / 9卷 / 03期

关键词：

ammonia; Car-Parrinello; plane-wave density functional calculations; hydrogen bonds; urea;

D O I：

10.1002/chem.200390067

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Plane-wave density functional theory has been applied to determine the strengths of hydrogen bonds in the phase I crystal structures of ammonia and urea. For ammonia, each component of the trifurcated hydrogen bond has been found to be almost as strong as a standard N-H...N interaction, and for urea the strengths of the two different N-H...O interactions have been determined by a quantum mechanical technique for the first time.

引用

页码：628 / 634

页数：7

共 36 条

[1]

BADER ADF, 1990, INT SERIES MONOGRAPH, V22

[2] Single-crystal structure and electron density distribution of ammonia at 160 K on the basis of X-ray diffraction data [J].