Determining the strengths of hydrogen bonds in solid-state ammonia and urea: insight from periodic DFT calculations |
| |
Authors: | Morrison Carole A Siddick Muhammad M |
| |
Institution: | School of Chemistry, University of Edinburgh The King's Buildings, West Mains Road Edinburgh, EH9 3JJ, UK. c.morrison@ed.ac.uk |
| |
Abstract: | 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. |
| |
Keywords: | ammonia Car–Parrinello plane‐wave density functional calculations hydrogen bonds urea |
本文献已被 PubMed 等数据库收录! |