TY - JOUR
T1 - The importance of London dispersion forces in crystalline magnesium nitrate hexahydrate
AU - Witko, Ewelina M.
AU - Buchanan, William D.
AU - Korter, Timothy M.
N1 - Funding Information:
Funding for this work was provided by a Grant from the National Science Foundation CAREER Program ( CHE-0847405 ). EMW would also like to thank Syracuse University and the SMART Scholarship Program for financial support.
PY - 2012/7/1
Y1 - 2012/7/1
N2 - The role of London dispersion forces in crystalline magnesium nitrate hexahydrate [Mg(NO3)2·6H2O] has been investigated using terahertz spectroscopy and solid-state density functional theory modeling. The solid-state simulations were augmented with semi-empirical London dispersion corrections and revealed that such corrections are of negligible importance in this ionic solid. The comparison of the simulated and experimental crystal structures indicated a London force correction magnitude of less than 10% of that required in organic molecular solids of similar size and complexity. While London forces are certainly present in magnesium nitrate hexahydrate, electrostatic forces clearly dominate the intermolecular interactions governing its crystalline structure and dynamics.
AB - The role of London dispersion forces in crystalline magnesium nitrate hexahydrate [Mg(NO3)2·6H2O] has been investigated using terahertz spectroscopy and solid-state density functional theory modeling. The solid-state simulations were augmented with semi-empirical London dispersion corrections and revealed that such corrections are of negligible importance in this ionic solid. The comparison of the simulated and experimental crystal structures indicated a London force correction magnitude of less than 10% of that required in organic molecular solids of similar size and complexity. While London forces are certainly present in magnesium nitrate hexahydrate, electrostatic forces clearly dominate the intermolecular interactions governing its crystalline structure and dynamics.
KW - Crystalline hydrates
KW - Density functional theory
KW - London dispersion forces
KW - Noncovalent interactions
KW - Solid-state theory
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U2 - 10.1016/j.ica.2012.03.001
DO - 10.1016/j.ica.2012.03.001
M3 - Article
AN - SCOPUS:84861583053
VL - 389
SP - 176
EP - 182
JO - Inorganica Chimica Acta
JF - Inorganica Chimica Acta
SN - 0020-1693
ER -