The importance of London dispersion forces in crystalline magnesium nitrate hexahydrate

Ewelina M. Witko; William D. Buchanan; Timothy M. Korter

doi:10.1016/j.ica.2012.03.001

The importance of London dispersion forces in crystalline magnesium nitrate hexahydrate

Ewelina M. Witko, William D. Buchanan, Timothy M. Korter

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	176-182
Number of pages	7
Journal	Inorganica Chimica Acta
Volume	389
DOIs	https://doi.org/10.1016/j.ica.2012.03.001
State	Published - Jul 1 2012

Keywords

Crystalline hydrates
Density functional theory
London dispersion forces
Noncovalent interactions
Solid-state theory

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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title = "The importance of London dispersion forces in crystalline magnesium nitrate hexahydrate",

abstract = "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.",

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T1 - The importance of London dispersion forces in crystalline magnesium nitrate hexahydrate

AU - Witko, Ewelina M.

AU - Buchanan, William D.

AU - Korter, Timothy M.

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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