Int. J. Mol. Sci. 2002, 3(8), 888-906; doi:10.3390/i3080888
Article

Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring Formation

Received: 12 November 2001; Accepted: 2 April 2002 / Published: 31 August 2002
(This article belongs to the Special Issue Recent Advances in Nuclear Magnetic Shielding Theory)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: Ring formation in phosphate systems is expected to influence both the magnitude and orientation of the phosphorus (31P) nuclear magnetic resonance (NMR) chemical shielding anisotropy (CSA) tensor. Ab initio calculations of the 31P CSA tensor in both cyclic and acyclic phosphate clusters were performed as a function of the number of phosphate tetrahedral in the system. The calculation of the 31P CSA tensors employed the GAUSSIAN 98 implementation of the gauge-including atomic orbital (GIAO) method at the Hartree-Fock (HF) level. It is shown that both the 31P CSA tensor anisotropy, and the isotropic chemical shielding can be used for the identification of cyclic phosphates. The differences between the 31P CSA tensor in acyclic and cyclic phosphate systems become less pronounced with increasing number of phosphate groups within the ring. The orientation of the principal components for the 31P CSA tensor shows some variation due to cyclization, most notably with the smaller, highly strained ring systems.
Keywords: NMR; ab initio; 31P; GIAO; Chemical shielding anisotropy; CSA; Tensor; Hartree-Fock; Phosphates; Rings; Cyclization
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MDPI and ACS Style

Alam, T.M. Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring Formation. Int. J. Mol. Sci. 2002, 3, 888-906.

AMA Style

Alam TM. Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring Formation. International Journal of Molecular Sciences. 2002; 3(8):888-906.

Chicago/Turabian Style

Alam, Todd M. 2002. "Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring Formation." Int. J. Mol. Sci. 3, no. 8: 888-906.

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