The analysis of NMR J-couplings of saturated and unsaturated compounds by the localized second order polarization propagator approach method

The Journal of Chemical Physics
Natalia Zarycz, Gustavo A Aucar

Abstract

Calculations of NMR J-coupling with polarization propagators are not invariant under unitary transformations at second order level of approach, second order polarization propagator approach (SOPPA). They are only invariant at first order or random phase level of approach (RPA). We performed "localized" SOPPA (Loc-SOPPA), calculations of J-couplings applying two different schemes for the localization of molecular orbitals(LMO): Foster-Boys and Pipek-Mezey. We show here that results of such Loc-SOPPA calculations are different though not much: they are less than 6% different in the worst case. Therefore it is possible to apply them with confidence in the analysis of the transmission of different coupling mechanisms within the molecule. We are able now to get reliable information on what LMOs are the most important (and so which are not important) for a given J-coupling in a molecule. This information can then be used for selecting which are the paths that should be described with the highest possible accuracy for that J-coupling calculation. A few unsaturated compounds are analyzed: ethene, trans-difluoroethene or DiF-ethene, and imine. It is shown that different lone pairs (of p(z) or p(x/y) type) are responsible for the vicinal...Continue Reading

References

Nov 29, 2001·Journal of the American Chemical Society·S J WilkensF Weinhold
Sep 23, 2003·Angewandte Chemie·Olga L Malkina, Vladimir G Malkin
Sep 24, 2004·Magnetic Resonance in Chemistry : MRC·Leonid B Krivdin
Jun 1, 2007·Physical Chemistry Chemical Physics : PCCP·Dieter Cremer, Jürgen Gräfenstein
Nov 13, 2007·The Journal of Chemical Physics·Jürgen Gräfenstein, Dieter Cremer
May 8, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Stephan P A Sauer, Patricio F Provasi
May 15, 2009·Physical Chemistry Chemical Physics : PCCP·Patricio F Provasi, Stephan P A Sauer
Feb 7, 2005·Physical Chemistry Chemical Physics : PCCP·Jürgen GräfensteinDieter Cremer
Jun 18, 2010·The Journal of Physical Chemistry. a·Natalia ZaryczCarlos O Della Védova
Jan 6, 2012·The Journal of Physical Chemistry. a·Natalia Zarycz, Gustavo A Aucar

❮ Previous
Next ❯

Methods Mentioned

BETA
NMR
nuclear magnetic

Software Mentioned

Loc
DALTON
canonical
SOPPA

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.