Hartree-Fock and density functional complete basis set (CBS) predicted shielding anisotropy and shielding tensor components.
The nuclear shielding anisotropy and shielding tensor components calculated using the hybrid density functional B3PW91 are reported for a model set of compounds comprised of N{sub 2}, NH{sub 3}, CH{sub 4}, C{sub 2}H{sub 4}, HCN and CH{sub 3}CN. An estimation of density functional theory (DFT) and Hartree-Fock complete basis-set limit (CBS) parameters from a 2 (3) point exact fit vs. least-squares fit was obtained with the cc-pVxZ and aug-cc-pVxZ basis sets (x=D, T, Q, 5, 6). Both Hartree-Fock- and DFT-predicted CBS shielding anisotropies and shielding tensor components of the model molecules were in reasonable agreement with available experimental data. The utility of using a limited CBS approach for calculating accurate anisotropic shielding parameters of larger molecules as complementary methods to solid-state NMR is proposed.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- SC
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 949691
- Report Number(s):
- ANL/CHM/JA-43343
- Journal Information:
- Solid State Nucl. Magn. Reson., Journal Name: Solid State Nucl. Magn. Reson. Journal Issue: 3 ; May, 2003 Vol. 23; ISSN SSNRE4; ISSN 0926-2040
- Country of Publication:
- United States
- Language:
- ENGLISH
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