On the estimation of an unexpected large chemical shift anisotropy |
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| Affiliation: | 1. Queensland University of Technology (QUT), Faculty of Health, School of Public Health and Social Work, Brisbane, Australia;2. Institute of Health Economics and Technology, Hanoi, Viet Nam;3. Institute for Community Health Research, University of Medicine and Pharmacy, Hue University, Hue City, Viet Nam;4. Faculty of Public Health, University of Medicine and Pharmacy, Hue University, Hue city, Viet Nam;5. College of Health Sciences, Massey University, New Zealand;6. Department of Psychology, University of Edinburgh, United Kingdom;7. Institute of Criminology, University of Cambridge, United Kingdom;8. Institute for Preventive Medicine and Public Health, Hanoi Medical University, Hanoi 100000, Viet Nam;9. Department of Health, Behavior, and Society, Johns Hopkins Bloomberg School of Public Health, Baltimore, USA;10. Australian Centre for Health Law Research, Faculty of Business and Law, Queensland University of Technology (QUT), Australia |
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| Abstract: | An unexpected large chemical shift tensor is found for the proton-bearing carbon atoms (C2 and C4) in the 1,1,3,5,5,-pentacyano-penta-1,4-diene-3-ide anion. The measurement of the chemical shift tensor (Δσ = σz.snfc;-σ⊥) is thereby performed via a normal mode analysis of the 13C relaxation behaviour. It turns out that the chemical shift anisotropy is roughly 370 ppm. Quantum-mechanical calculations including such designed to deliver information on the chemical shift anisotropy (IGLO-method [W. Kutzelnigg, Israel J. Chem. 19, 193 (1980); M. Schindler and W. Kutzelnigg, J. Chem. Phys. 76, 1919 (1982)]) are performed to corroborate our results. |
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