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Open AccessArticle

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

Department of Organic Materials, Sandia National Laboratories, MS-0888, Albuquerque, NM 87185-0888, USA
Int. J. Mol. Sci. 2002, 3(8), 888-906; https://doi.org/10.3390/i3080888
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)
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. View Full-Text
Keywords: NMR; ab initio; 31P; GIAO; Chemical shielding anisotropy; CSA; Tensor; Hartree-Fock; Phosphates; Rings; Cyclization NMR; ab initio; 31P; GIAO; Chemical shielding anisotropy; CSA; Tensor; Hartree-Fock; Phosphates; Rings; Cyclization
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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.

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