Related Experiment Video
Updated: May 16, 2026

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
Published on: April 19, 2019
Cationic closo-carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability?
Drahomír Hnyk1, Elambalassery G Jayasree
1Institute of Inorganic Chemistry of the ASCR, vvi, Husinec-Řež, Czech Republic. hnyk@iic.cas.cz
Abstract:
(11)B and (13)C NMR spectra of so-far experimentally unknown carbon-rich cationic closo-carboranes C(3)B(n-3)H(n)(+) (n = 5, 6, 7, 10, 12) have been calculated at the GIAO-MP2 level and subsequently analyzed to reveal the nature of bonding in these potentially weakly coordinating cations. All previous rules derived for understanding (11)B NMR spectra of borane derivatives can be applied to realistically account for the corresponding shieldings. The correlated wavefunction for n = 5 and, to a lesser extent, for n = 10 seems to be decisive when trying to compute realistic shielding tensors, which is in agreement with the corresponding known dicarbaboranes. For other cluster dimensions noncorrelated wavefunctions also work well, in particular in relation to the corresponding dicarbaboranes. All these observations strongly support the fact that experimental availability of these unique clusters is possible.
More Related Videos
09:35Preparation of a Corannulene-functionalized Hexahelicene by Copper(I)-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units
Published on: September 18, 2016
14:55Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Related Concept Videos
Carbon-13 (¹³C) NMR: Overview
NMR and Mass Spectroscopy of Carboxylic Acids
While α protons of carboxylic acids absorb at 2–2.5 ppm, β protons absorb further upfield.
Carboxylic acids are easily identified by dissolving them in deuterium oxide, which results in a rapid exchange of the acidic protons with deuterium. This leads to the disappearance of the acidic...
¹³C NMR: ¹H–¹³C Decoupling
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
Spectroscopy of Carboxylic Acid Derivatives
In the...
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
NMR Spectroscopy of Aromatic Compounds