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Dihydrogen Bonds in Solid BH 3 NH 3
Author(s) -
Morrison Carole A.,
Siddick Muhammad M.
Publication year - 2004
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200460096
Subject(s) - bond , spectrum (functional analysis) , value (mathematics) , content (measure theory) , crystallography , chemistry , physics , computational chemistry , materials science , computer science , mathematics , quantum mechanics , business , mathematical analysis , finance , machine learning
How strong is the H⋅⋅⋅H bond in solid BH 3 NH 3 ? Insight from periodic density functional calculations predicts an average value of 12.7 kJ mol −1 , reassigning the interaction towards the lower end of the dihydrogen bond strength spectrum.