Triel-Bonded Complexes between TrR3 (Tr=B, Al, Ga; R=H, F, Cl, Br, CH3 ) and Pyrazine

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Mariusz MichalczykSteve Scheiner

Abstract

Complexes between TrR3 (Tr=B, Al, Ga; R=H, F, Cl, Br, CH3 ) molecules and pyrazine have been characterized at the MP2 and CCSD(T) levels of theory. The adducts can be grouped according to the type of molecular arrangement. The first situation places the Tr atom in the plane of the pyrazine ring and contains a triel bond to the N lone pair. For the boron complexes the orbital interaction energy is almost equal to the electrostatic component, while the former is only half the latter for Tr=Al and Ga. The two monomers are stacked above one another in the second configuration, which depends to a greater degree upon orbital interaction and dispersion. The former complexes are more strongly bonded than the latter. Interaction energies (Eint ) for the stronger complexes vary between -50 and -20 kcal/mol for BBr3 and Ga(CH3 )3 paired respectively with pyrazine. Eint is much smaller for the stacked configurations, ranging from -8 for GaF3 to -1.4 kcal/mol for BF3 . The value of the maximum of the electrostatic potential correlates poorly with Eint , attributed in part to monomer distortions upon complexation.

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Mar 20, 2003·Angewandte Chemie·Emmanuel A MeyerFrançois Diederich
Apr 22, 2004·Journal of the American Chemical Society·Michio IwaokaShuji Tomoda
Apr 21, 2007·Mutation Research·Lucjan Strekowski, Beth Wilson
Dec 18, 2008·Chemical Society Reviews·Charles W HamiltonIan Manners
May 6, 2009·Angewandte Chemie·Hans-Jörg Schneider
Apr 17, 2010·Journal of the American Chemical Society·Erin R JohnsonWeitao Yang
Jun 24, 2010·Physical Chemistry Chemical Physics : PCCP·Peter PolitzerTimothy Clark
Apr 20, 2011·Chemistry : a European Journal·Stefan ZahnBarbara Kirchner
Apr 26, 2011·Journal of Chemical Theory and Computation·Julia Contreras-GarcíaWeitao Yang
May 4, 2011·Angewandte Chemie·Laura M SalonenFrançois Diederich
May 5, 2011·Journal of Molecular Modeling·Jane S MurrayPeter Politzer
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Dec 24, 2011·Chemical Reviews·Myunghyun Paik SuhDae-Woon Lim
Feb 23, 2012·Chemistry : a European Journal·José-Luis M AbboudEva Roos Nerut
Oct 23, 2012·Journal of Molecular Graphics & Modelling·Tian Lu, Feiwu Chen
Nov 9, 2012·Accounts of Chemical Research·Steve Scheiner
Jan 11, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Peter Politzer, Jane S Murray
Mar 2, 2013·Physical Chemistry Chemical Physics : PCCP·Peter PolitzerTimothy Clark
Mar 14, 2013·Journal of Computational Chemistry·Eric D GlendeningFrank Weinhold
Apr 3, 2013·Mini Reviews in Medicinal Chemistry·Pankaj B MiniyarKailash G Bothara
Jul 5, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Tatiana N SevastianovaAlexey Y Timoshkin
Aug 31, 2013·The Journal of Physical Chemistry. B·Amanda R BuchbergerJames A Phillips
Oct 15, 2013·Angewandte Chemie·Antonio BauzáAntonio Frontera
Dec 21, 2013·Physical Chemistry Chemical Physics : PCCP·Esmail AlikhaniSławomir J Grabowski
Jul 6, 2014·Physical Chemistry Chemical Physics : PCCP·John P WrassJames A Phillips
Aug 20, 2014·Accounts of Chemical Research·Arijit MukherjeeGautam R Desiraju
Sep 23, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sławomir J Grabowski
Dec 11, 2014·Chemical Communications : Chem Comm·Antonio BauzáAntonio Frontera
Feb 26, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sławomir J Grabowski
May 8, 2015·Angewandte Chemie·Antonio Bauzá, Antonio Frontera
Jun 24, 2015·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sławomir J Grabowski
Jun 30, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Antonio BauzáAntonio Frontera
Jan 27, 2016·Chemical Reviews·Gabriella CavalloGiancarlo Terraneo
Feb 4, 2016·Chemical Communications : Chem Comm·Rabindranath LoPavel Hobza
Mar 8, 2016·Journal of Computational Chemistry·Lei GaoLingpeng Meng
Oct 21, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Antonio Bauzá, Antonio Frontera
Oct 5, 2016·The Journal of Physical Chemistry. a·Robert A ShawAnthony C Legon
Jul 7, 2017·The Journal of Physical Chemistry. a·Steve Scheiner
Sep 1, 2017·Journal of Computational Chemistry·Sławomir J Grabowski

❮ Previous
Next ❯

Citations

Feb 7, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wiktor ZierkiewiczSteve Scheiner
Sep 14, 2019·Physical Chemistry Chemical Physics : PCCP·Wiktor ZierkiewiczSteve Scheiner
Aug 24, 2020·The Journal of Chemical Physics·Qingqing YangSteve Scheiner
Feb 20, 2021·Physical Chemistry Chemical Physics : PCCP·Rafał WysokińskiSteve Scheiner
Sep 3, 2020·ACS Omega·Qingqing YangXin Yang

❮ 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.