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

Carole Morrison, Muhammad M. Siddick

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)628-634
JournalChemistry - A European Journal
Volume9
Issue number3
DOIs
Publication statusPublished - 22 Jan 2003

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