The importance of London dispersion forces in crystalline magnesium nitrate hexahydrate

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

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The role of London dispersion forces in crystalline magnesium nitrate hexahydrate [Mg(NO 3) 2·6H 2O] 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 languageEnglish (US)
Pages (from-to)176-182
Number of pages7
JournalInorganica Chimica Acta
Volume389
DOIs
StatePublished - Jul 1 2012

Fingerprint

Magnesium
nitrates
magnesium
Nitrates
Crystalline materials
Terahertz spectroscopy
solid state
Electrostatic force
Density functional theory
Crystal structure
electrostatics
density functional theory
crystal structure
magnesium nitrate
spectroscopy
simulation
interactions

Keywords

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

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

The importance of London dispersion forces in crystalline magnesium nitrate hexahydrate. / Witko, Ewelina M.; Buchanan, William D.; Korter, Timothy Michael.

In: Inorganica Chimica Acta, Vol. 389, 01.07.2012, p. 176-182.

Research output: Contribution to journalArticle

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AB - The role of London dispersion forces in crystalline magnesium nitrate hexahydrate [Mg(NO 3) 2·6H 2O] 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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