Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propaneReport as inadecuate




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Journal of Molecular Modeling

, 20:2511

First Online: 19 November 2014Received: 08 August 2014Accepted: 20 October 2014

Abstract

Calculations of NMR parameters the absolute shielding constants and the spin-spin coupling constants for 5, 56 and 56 cages enclathrating CH4, C2H6 and C3H8 molecules are presented. The DFT-B3LYP-HuzIII-su3 level of theory was employed. The C shielding constants of guest molecules are close to available experimental data. In two cases the ethane in 5 and the propane in 56 cages the C shielding constants are reported for the first time. Inversion of the methyl-methylene C and H shielding constants order is found for propane in the 56 cage. Topological criteria are used to interpret the changes of values of NMR parameters of water molecules and they establish a connection between single cages and bulk crystal.

KeywordsClathrate hydrates NMR DFT Electronic supplementary materialThe online version of this article doi:10.1007-s00894-014-2511-2 contains supplementary material, which is available to authorized users.

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Author: Paweł Siuda - Joanna Sadlej

Source: https://link.springer.com/



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