Relativistic heavy atom effect on the 31 P NMR parameters of phosphine chalcogenides. Part 1. Chemical shifts

Magnetic Resonance in Chemistry : MRC
Yury Yu RusakovLeonid B Krivdin

Abstract

Four-component density functional theory calculations of 31 P NMR chemical shifts have been performed for the representative series of 56 phosphine chalcogenides in order to investigate an influence of different functional groups on the heavy atom relativistic effect on the NMR chemical shifts of light phosphorous atoms (Heavy Atom on Light Atom effect). The validity of the 4-component density functional theory approach used for the wide-scale calculations of the phosphorous chemical shifts in a wide series of phosphine chalcogenides has been confirmed on a small series of 5 representative compounds with the aid of high-quality coupled cluster singles and doubles calculations taking into account solvent, vibrational, and the relativistic corrections in comparison with the experiment.

References

Sep 16, 2004·The Journal of Chemical Physics·Thomas W Keal, David J Tozer
Oct 12, 2004·The Journal of Chemical Physics·Dariusz Kedziera, Maria Barysz
Apr 7, 2005·Journal of the American Chemical Society·Cory A JaskaIan Manners
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Oct 2, 2009·The Journal of Chemical Physics·Miroslav IliasHans Jørgen Aa Jensen
Nov 26, 2010·Magnetic Resonance in Chemistry : MRC·Sergey V FedorovValentina L Mikhailenko
Feb 12, 2011·Physical Chemistry Chemical Physics : PCCP·Boris Maryasin, Hendrik Zipse
Aug 26, 2011·The Journal of Physical Chemistry. a·Perttu LanttoMichał Jaszuński
Nov 29, 2013·The Journal of Physical Chemistry. a·Stanislav KomorovskyVladimir G Malkin
Jan 15, 2014·The Journal of Physical Chemistry. a·Raúl García-Rodríguez, Haitao Liu
Nov 7, 2015·Chemistry : a European Journal·Girolamo CasellaGiacomo Saielli
Nov 18, 2015·Journal of Chemical Theory and Computation·Jan VíchaRadek Marek
Apr 8, 2014·Journal of Chemical Theory and Computation·Jan VíchaRadek Marek

❮ Previous
Next ❯

Citations

May 12, 2019·Magnetic Resonance in Chemistry : MRC·Irina L Rusakova, Yuriy Yu Rusakov
Nov 9, 2019·Magnetic Resonance in Chemistry : MRC·Leonid B Krivdin
Mar 28, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Abril C CastroMarcel Swart
May 29, 2020·The Journal of Physical Chemistry. a·Jéssica Boreli Dos Reis LinoTeodorico Castro Ramalho
Aug 14, 2020·The Journal of Physical Chemistry. a·Yu Yu Rusakov, I L Rusakova

❮ 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.