DFT study of possible lattice defects in methane-hydrate and their appearance in 13C NMR spectra

Péter Terleczky, L. Nyulászi

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The effect of the possible cell defects in the methane-hydrate crystal on the chemical shift of the carbon core has been investigated by DFT calculations. The clathrate structure was modeled as a water monolayer, in mono and bicavital clusters. The results show that the radius of the clathrate cell correlates with the chemical shielding of the carbon core. The calculated chemical shifts for the most stable clusters are in good agreement with the observed NMR signals supporting the previous spectral assignment. The occupancy of a neighbouring cell in a bicavital cluster has a small effect on the calculated NMR shift.

Original languageEnglish
Pages (from-to)168-172
Number of pages5
JournalChemical Physics Letters
Volume488
Issue number4-6
DOIs
Publication statusPublished - Mar 22 2010

Fingerprint

Crystal defects
Methane
Chemical shift
Hydrates
Discrete Fourier transforms
hydrates
Carbon
methane
clathrates
Nuclear magnetic resonance
nuclear magnetic resonance
chemical equilibrium
defects
cells
Shielding
Monolayers
carbon
Defects
Crystals
shielding

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

DFT study of possible lattice defects in methane-hydrate and their appearance in 13C NMR spectra. / Terleczky, Péter; Nyulászi, L.

In: Chemical Physics Letters, Vol. 488, No. 4-6, 22.03.2010, p. 168-172.

Research output: Contribution to journalArticle

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