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

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

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 we...

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Bibliographic Details
Main Author: Todd M. Alam
Format: Article
Language:English
Published: MDPI AG 2002-08-01
Series:International Journal of Molecular Sciences
Subjects:
NMR
ab initio
31P
GIAO
Chemical shielding anisotropy
CSA
Tensor
Hartree-Fock
Phosphates
Rings
Cyclization
Online Access:http://www.mdpi.com/1422-0067/3/8/888/

Internet

http://www.mdpi.com/1422-0067/3/8/888/

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