CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular 2hJ(N,C) spin-spin coupling constants in linear (CNH)n complexes

The Journal of Physical Chemistry. a
Claudia Giribet, Martín C Ruiz de Azúa

Abstract

The cooperative effects on NMR indirect nuclear coupling constants are analyzed by means of the IPPP-CLOPPA approach (where CLOPPA is the Contributions from Localized Orbitals within the Polarization Propagator Approach and IPPP is the Inner Projections of the Polarization Propagator). The decomposition of the J coupling allows one to classify these effects as those due to changes in the geometric structure and those that directly involve the transmission mechanisms. This latter contribution admits a further classification, taking into account its electronic origin. As an example, the cooperative effects on intermolecular 2hJ(N,C) couplings of the linear complexes (CNH)n (n = 2, 3, 4) are discussed.

References

Nov 21, 2002·Journal of the American Chemical Society·Nenad JuranićSlobodan Macura
Apr 29, 2004·Journal of the American Chemical Society·Peter M TolstoyHans-Heinrich Limbach
Aug 11, 2005·Journal of the American Chemical Society·Pierre CarçabalJohn P Simons
Jul 13, 2006·The Journal of Physical Chemistry. a·Patricio F ProvasiStephan P A Sauer
Oct 6, 2006·The Journal of Physical Chemistry. a·Claudia G Giribet, Martín C Ruiz de Azúa
Aug 7, 2007·The Journal of Physical Chemistry. a·Tanja van Mourik, Andrew J Dingley
Jan 1, 2007·Journal of Chemical Theory and Computation·Vasiliy S Znamenskiy, Michael E Green

❮ Previous
Next ❯

Citations

Nov 20, 2012·The Journal of Physical Chemistry. a·Claudia G Giribet, Martín C Ruiz de Azúa
Feb 6, 2017·Journal of Molecular Modeling·Paulo McMiller C de OliveiraRicardo L Longo
Dec 16, 2020·The Journal of Chemical Physics·Leonardo A MillánGustavo A Aucar
Dec 5, 2009·The Journal of Physical Chemistry. a·Claudia G Giribet, Martín C Ruiz de Azúa

❮ 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.