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Determining the Strengths of Hydrogen Bonds in Solid‐State Ammonia and Urea: Insight from Periodic DFT Calculations
Author(s) -
Morrison Carole A.,
Siddick Muhammad M.
Publication year - 2003
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200390067
Subject(s) - hydrogen bond , urea , ammonia , hydrogen , density functional theory , chemistry , crystal (programming language) , solid state , crystallography , materials science , thermodynamics , inorganic chemistry , computational chemistry , chemical physics , molecule , organic chemistry , physics , computer science , programming language
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.