Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of (31)P lone pairs

The Journal of Physical Chemistry. a
Rubén H ContrerasCláudio F Tormena

Abstract

In this work, a new approach to studying coupling pathways for the Fermi contact term of NMR spin-spin coupling constants (SSCCs) is presented. It is based on the known form of propagating the Fermi hole through a canonical molecular orbital (CMO). It requires having an adequate spatial description of the relevant canonical molecular orbitals, which are obtained by expanding CMOs in terms of natural bond orbitals (NBOs). For detecting the relevant contributions of CMOs to a given Fermi contact (FC) pathway, the description of the FC in terms of the triplet polarization propagator (PP) is used. To appreciate the potential of this approach, dubbed FCCP-CMO (Fermi contact coupling pathways-CMO), it is applied to analyze the through-space transmission of the FC term of J(PP) SSCCs by overlap of the P lone pairs. This method can be applied using well-known quantum chemistry software without any further modification, which makes it appealing for use as a complement to SSCC measurements by NMR spectroscopy.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Sep 23, 2003·Angewandte Chemie·Olga L Malkina, Vladimir G Malkin
Mar 24, 2006·The Journal of Physical Chemistry. a·Rubén H ContrerasClaudio F Tormena
Oct 6, 2006·The Journal of Physical Chemistry. a·Claudia G Giribet, Martín C Ruiz de Azúa
Jun 1, 2007·Physical Chemistry Chemical Physics : PCCP·Dieter Cremer, Jürgen Gräfenstein
Dec 20, 2007·Magnetic Resonance in Chemistry : MRC·Francisco P dos SantosAlvicler Magalhães
Jun 21, 2008·Magnetic Resonance in Chemistry : MRC·Carlos PérezRubén H Contreras
Oct 28, 2008·The Journal of Physical Chemistry. a·Alvaro Cunha NetoCláudio F Tormena
Feb 17, 2009·The Journal of Physical Chemistry. a·Gisele F GauzeCláudio F Tormena
May 15, 2009·Physical Chemistry Chemical Physics : PCCP·Patricio F Provasi, Stephan P A Sauer
Sep 9, 2008·Journal of Chemical Theory and Computation·R H ContrerasJ M García de la Vega
Sep 1, 2006·Journal of Chemical Theory and Computation·Frank Jensen

❮ Previous
Next ❯

Citations

Jul 19, 2016·Inorganic Chemistry·Paula Sanz CamachoSharon E Ashbrook
Aug 31, 2016·Progress in Nuclear Magnetic Resonance Spectroscopy·Cláudio F Tormena
Feb 4, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Nilamoni NathNagarajarao Suryaprakash
Nov 19, 2011·Magnetic Resonance in Chemistry : MRC·Rodrigo A CormanichCláudio F Tormena
Jun 28, 2012·Magnetic Resonance in Chemistry : MRC·Tânia A O FonsecaMatheus P Freitas
Aug 10, 2011·Physical Chemistry Chemical Physics : PCCP·Olga L MalkinaVladimir G Malkin
Jan 20, 2011·Magnetic Resonance in Chemistry : MRC·Ion GhivirigaWilliam R Dolbier
Jul 31, 2013·The Journal of Physical Chemistry. a·Denize C FavaroCláudio F Tormena
Oct 15, 2011·The Journal of Physical Chemistry. a·Teodorico C RamalhoWalter Thiel
Jun 18, 2014·The Journal of Physical Chemistry. a·Rubén H ContrerasCláudio Francisco Tormena
Feb 2, 2011·The Journal of Physical Chemistry. a·Janaina Dantas VilcachaguaCláudio F Tormena
Jan 24, 2019·The Journal of Physical Chemistry. a·Jéssica Boreli Dos Reis Lino, Teodorico Castro Ramalho

❮ 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.