Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane

Calculations of NMR parameters (the absolute shielding constants and the spin-spin coupling constants) for 5(12), 5(12)6(2) and 5(12)6(4) cages enclathrating CH(4), C(2)H(6) and C(3)H(8) molecules are presented. The DFT/B3LYP/HuzIII-su3 level of theory was employed. The (13)C shielding constants of...

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Autores principales: Siuda, Paweł, Sadlej, Joanna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2014
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4236610/
https://www.ncbi.nlm.nih.gov/pubmed/25408508
http://dx.doi.org/10.1007/s00894-014-2511-2
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author Siuda, Paweł
Sadlej, Joanna
author_facet Siuda, Paweł
Sadlej, Joanna
author_sort Siuda, Paweł
collection PubMed
description Calculations of NMR parameters (the absolute shielding constants and the spin-spin coupling constants) for 5(12), 5(12)6(2) and 5(12)6(4) cages enclathrating CH(4), C(2)H(6) and C(3)H(8) molecules are presented. The DFT/B3LYP/HuzIII-su3 level of theory was employed. The (13)C shielding constants of guest molecules are close to available experimental data. In two cases (the ethane in 5(12) and the propane in 5(12)6(2) cages) the (13)C shielding constants are reported for the first time. Inversion of the methyl/methylene (13)C and (1)H shielding constants order is found for propane in the 5(12)6(2) 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. ELECTRONIC SUPPLEMENTARY MATERIAL: The 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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spelling pubmed-42366102014-11-21 Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane Siuda, Paweł Sadlej, Joanna J Mol Model Original Paper Calculations of NMR parameters (the absolute shielding constants and the spin-spin coupling constants) for 5(12), 5(12)6(2) and 5(12)6(4) cages enclathrating CH(4), C(2)H(6) and C(3)H(8) molecules are presented. The DFT/B3LYP/HuzIII-su3 level of theory was employed. The (13)C shielding constants of guest molecules are close to available experimental data. In two cases (the ethane in 5(12) and the propane in 5(12)6(2) cages) the (13)C shielding constants are reported for the first time. Inversion of the methyl/methylene (13)C and (1)H shielding constants order is found for propane in the 5(12)6(2) 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. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s00894-014-2511-2) contains supplementary material, which is available to authorized users. Springer Berlin Heidelberg 2014-11-19 2014 /pmc/articles/PMC4236610/ /pubmed/25408508 http://dx.doi.org/10.1007/s00894-014-2511-2 Text en © The Author(s) 2014 https://creativecommons.org/licenses/by/4.0/ Open AccessThis article is distributed under the terms of the Creative Commons Attribution License which permits any use, distribution, and reproduction in any medium, provided the original author(s) and the source are credited.
spellingShingle Original Paper
Siuda, Paweł
Sadlej, Joanna
Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane
title Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane
title_full Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane
title_fullStr Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane
title_full_unstemmed Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane
title_short Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane
title_sort calculations of nmr properties for si and sii clathrate hydrates of methane, ethane and propane
topic Original Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4236610/
https://www.ncbi.nlm.nih.gov/pubmed/25408508
http://dx.doi.org/10.1007/s00894-014-2511-2
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