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International Journal of Molecular Sciences, Volume 3, Issue 8

2002 August - 6 articles

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Articles (6)

  • Article
  • Open Access
25 Citations
12,505 Views
15 Pages
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15N Chemical Shifts in Energetic Materials: CP/MAS and ab Initio Studies of Aminonitropyridines, Aminonitropyrimidines, and Their N-Oxides

  • Karen L. Anderson,
  • Lawrence H. Merwin,
  • William S. Wilson and
  • Julio C. Facelli
Int. J. Mol. Sci.2002, 3(8), 858-872;https://doi.org/10.3390/i3080858

31 August 2002

Solid state 15N NMR chemical shift measurements have been performed on a series of nitro- and amino-substituted nitrogen-containing heterocycles that are of interest as potential new insensitive explosives. Due to low solubilities, many of these comp...

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  • Article
  • Open Access
2 Citations
7,586 Views
15 Pages
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Ab Initio Calculations of Co Shielding in Model Complexes

  • Elaine A. Moore
Int. J. Mol. Sci.2002, 3(8), 873-887;https://doi.org/10.3390/i3080873

31 August 2002

Recent ab initio calculations of cobalt NMR shielding show that DFT-GIAO calculations using hybrid functionals are found to reproduce experimental values well. This method is used to calculate the variation of the cobalt NMR shielding tensor of sqaur...

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  • Article
  • Open Access
20 Citations
10,957 Views
19 Pages
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Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring Formation

  • Todd M. Alam
Int. J. Mol. Sci.2002, 3(8), 888-906;https://doi.org/10.3390/i3080888

31 August 2002

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...

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  • Article
  • Open Access
27 Citations
13,344 Views
7 Pages
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Proton NMR Chemical Shift Behavior of Hydrogen-Bonded Amide Proton of Glycine-Containing Peptides and Polypeptides as Studied by ab initio MO Calculation

  • S. Hori,
  • K. Yamauchi,
  • S. Kuroki and
  • I. Ando
Int. J. Mol. Sci.2002, 3(8), 907-913;https://doi.org/10.3390/i3080907

31 August 2002

NMR chemical shifts of the amide proton of a supermolecule, an Nmethylacetamide hydrogen-bonded with a formamide, were calculated as functions of hydrogen-bond length RN…O and hydrogen-bond angles by FPT-GIAO method within the framework of HF/STO 6-3...

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  • Article
  • Open Access
17 Citations
7,234 Views
17 Pages
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Self-energy Effects on Nuclear Magnetic Resonance Parameters within Quantum Electrodynamics Perturbation Theory

  • Rodolfo H. Romero and
  • Gustavo A. Aucar
Int. J. Mol. Sci.2002, 3(8), 914-930;https://doi.org/10.3390/i3080914

31 August 2002

A theory for the calculation of self-energy corrections to the nuclear magnetic parameters is given in this paper. It is based on the S-matrix formulation of bound-state quantum electrodynamics (QED). Explicit expressions for the various terms of the...

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