Interrelationship between Conformation and Theoretical Chemical Shifts. Case Study on Glycine and Glycine Amide

Sulzbach, Horst M.; Schleyer, Paul von Ragué; Schaefer, Henry F.

doi:10.1021/ja00088a036

Cited by 42 publications

(36 citation statements)

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“…an increase in absolute shielding (decrease in chemical shift) with increase in the magnitude of the ψ torsion angle. These results agree well with the characteristic findings of Sulzbach et al [13] who report that for shielding calculations of glycine and glycine amide performed using GIAO-SCF and GIAO-MP2 methods (6-311G * * basis set) the absolute shielding depends strongly on the level of theory, but the change in chemical shift, as a function of the backbone angle, depends only slightly on the level of theory.…”

Section: Resultssupporting

confidence: 92%

“…They in turn have been rationalized by Jarvis in terms of the anomeric effect [2]. In addition, Cros et al [3] and DiNola et al [4] determined the conformation of pectin disaccharides using a combination of 1 H/ 13 C NMR and molecular modelling/dynamics techniques. In 1978, Jeffrey et al [5] performed ab initio restricted Hartree-Fock (RHF) calculations using 4-31G and 6-31G * quality basis sets on the molecular structure of dimethoxymethane as a model disaccharide compound.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Ab initio CHF‐GIAO ¹³C nuclear shielding calculations on carbohydrates

Wilson

Durran

Howlin

et al. 1996

Elect J Theoret Chem

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SUMMARYThe effect of basis set quality and glycosidic conformation on the calculated chemical shieldings of the C-1 and C-4 glycosidic carbon atoms of some naturally and commercially important model β-(1 → 4), α-(1 → 4) and α-(1 → 3) linkage systems have been investigated using ab initio molecular orbital coupled Hartree-Fock gauge included atomic orbital (CHF-GIAO) methods. The STO-3G, 3-21G, 4-31G and 6-31G * * basis sets have been tested in our calculations.

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Section: Resultssupporting

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Ab initio CHF‐GIAO ¹³C nuclear shielding calculations on carbohydrates

Wilson

Durran

Howlin

et al. 1996

Elect J Theoret Chem

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show abstract

“…The influence of a uniform electric field (E) on the shielding tensor r ab (a, b = x, y, z) was been described originally by Stephen [229] and Buckingham [230]. Intramolecular electric fields are usually not uniform; therefore, the effects of electric field gradients have also to be taken into account [191,227,231]:…”

Section: Inter-molecular Electric Field Effectsmentioning

confidence: 99%

Oxygen-17 NMR spectroscopy: Basic principles and applications (Part I)

Gerothanassis

2010

Progress in Nuclear Magnetic Resonance Spectroscopy

121

107

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“…Generally, a good correlation between computed and experimental shifts is found for C ␣ , C ␤ , and N with both model systems; but the change in the NMR chemical shielding of CЈ cannot be reproduced based on and only. Sulzbach et al 17 showed that electron correlation cannot be the cause. The change in the absolute NMR chemical shielding due to correlation is nearly the same for different conformers Ž .…”

Section: Introductionmentioning

confidence: 99%