Journal ArticleDOI
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
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This article is published in Journal of the American Chemical Society.The article was published on 1990-11-01. It has received 5862 citations till now. The article focuses on the topics: Chemical shift & Atomic orbital.read more
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Theoretical predictions of 31p NMR chemical shift threshold of trimethylphosphine oxide absorbed on solid acid catalysts.
TL;DR: A 31P chemical shift of 86 ppm was determined for TMPO adsorbed on zeolite H-ZSM-5, which is in good agreement with the NMR experimental data.
Journal ArticleDOI
A computational foray into the formation and reactivity of metallabenzenes.
TL;DR: An evaluation of their aromaticity, the mechanisms of formation of osmium, iridium, and platinum metallabenzene complexes, and one intriguing aspect of their chemistry, the formation of cyclopentadienyl (Cp) complexes are presented.
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Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels
Denis Flaig,Marina Maurer,Matti Hanni,Katharina Braunger,Leonhard Kick,Matthias Thubauville,Christian Ochsenfeld +6 more
TL;DR: This investigation employs accurate CCSD(T)/cc-pVQZ calculations for providing reference data for 48 hydrogen and 40 carbon nuclei within an extended set of chemical compounds covering a broad range of the NMR scale with high relevance to chemical applications, especially in organic chemistry.
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Separating Electrophilicity and Lewis Acidity: The Synthesis, Characterization, and Electrochemistry of the Electron Deficient Tris(aryl)boranes B(C6F5)3–n(C6Cl5)n (n = 1–3)
Andrew E. Ashley,Thomas J. Herrington,Gregory G. Wildgoose,Hasna Zaher,Amber L. Thompson,Nicholas H. Rees,Tobias Krämer,Dermot O'Hare +7 more
TL;DR: Compounds 3, 5, and 6 have been structurally characterized using single crystal X-ray diffraction and represent the first structure determinations for compounds featuring B-C(6)Cl(5) bonds; each exhibits a trigonal planar geometry about B, despite having different ligand sets.
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Obtaining relative induced ring currents quantitatively from NICS.
TL;DR: A model for obtaining the sigma-only effect on the nucleus-independent chemical shift (NICS) is introduced and by subtracting the values obtained for the "sigma- only" model from the respective values of the conjugated system it is possible to obtain the NICS values that originate from the pi system only.