Experimental and computational characterization of the 17O quadrupole coupling and magnetic shielding tensors for p-nitrobenzaldehyde and formaldehyde

The Journal of Physical Chemistry. a
Gang WuVictor Terskikh

Abstract

We have used solid-state 17O NMR experiments to determine the 17O quadrupole coupling (QC) tensor and chemical shift (CS) tensor for the carbonyl oxygen in p-nitro-[1-(17)O]benzaldehyde. Analyses of solid-state 17O NMR spectra obtained at 11.75 and 21.15 T under both magic-angle spinning (MAS) and stationary conditions yield the magnitude and relative orientation of these two tensors: CQ = 10.7 +/- 0.2 MHz, etaQ = 0.45 +/- 0.10, delta11 = 1050 +/- 10, delta22 = 620 +/- 10, delta33 = -35 +/- 10, alpha = 90 +/- 10, beta = 90 +/- 2, gamma = 90 +/- 10 degrees. The principal component of the 17O CS tensor with the most shielding, delta33, is perpendicular to the H-C=O plane, and the tensor component with the least shielding, delta11, lies along the C=O bond. For the 17O QC tensor, the largest (chi(zz)) and smallest (chi(xx)) components are both in the H-C=O plane being perpendicular and parallel to the C=O bond, respectively. This study represents the first time that these two fundamental 17O NMR tensors have been simultaneously determined for the carbonyl oxygen of an aldehyde functional group by solid-state 17O NMR. The reported experimental solid-state 17O NMR results provide the first set of reliable data to allow evaluation of ...Continue Reading

References

Sep 13, 2001·Journal of the American Chemical Society·G Wu, S Dong
Feb 21, 2002·Journal of the American Chemical Society·Gang WuNitin Reen
Sep 25, 2004·Solid State Nuclear Magnetic Resonance·V LemaîtreA Watts
Nov 26, 2004·Journal of the American Chemical Society·Vincent LemaîtreAnthony Watts
Aug 25, 2005·Journal of the American Chemical Society·Jun HuTimothy A Cross
Nov 29, 2005·Journal of Magnetic Resonance·Jacco D van BeekMalcolm H Levitt
Jul 27, 2006·Journal of the American Chemical Society·Eduard Y ChekmenevTimothy A Cross
Aug 11, 2006·The Journal of Physical Chemistry. B·Andreas Brinkmann, Arno P M Kentgens
Nov 10, 2006·The Journal of Physical Chemistry. B·Kevin W WaddellRichard J Wittebort
Feb 3, 2007·Journal of the American Chemical Society·Irene C M KwanGang Wu

❮ Previous
Next ❯

Citations

Aug 5, 2009·Physical Chemistry Chemical Physics : PCCP·Jianfeng ZhuGang Wu
Apr 22, 2010·Analytical Chemistry·Shi BaiCecil Dybowski
Mar 24, 2010·Journal of the American Chemical Society·Gang WuVictor Terskikh
Nov 30, 2019·Progress in Nuclear Magnetic Resonance Spectroscopy·Gang Wu
Dec 24, 2010·Journal of the American Chemical Society·Jianfeng Zhu, Gang Wu
Jul 12, 2017·The Journal of Physical Chemistry. B·Yin GaoGang Wu
Dec 2, 2020·The Journal of Physical Chemistry. a·Sean T HolmesRobert W Schurko

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.