Structures, Stability, and Decomposition Dynamics of the Polynitrogen Molecule N5+ B(N3 )4- and Its Dimer [N5+ ]2 [B(N3 )4- ]2

The Journal of Physical Chemistry. a
Itai ZakaiR B Gerber

Abstract

There is much current interest in materials that are made entirely or mostly of nitrogen atoms. Such materials, polynitrogens, may reveal new aspects of nitrogen chemistry, and are believed to provide a possible basis for novel energetic substances. An interesting family of such materials, in which the N5+ group appears as a cation, was prepared by K. O. Christe and co-workers. Little is known as yet on the microscopic properties of these materials. In this paper, we report theoretical calculations to predict the structure, energetic stability and decomposition dynamics of the polynitrogen molecule N5+B(N3)4-, the building block of a solid prepared by Christe, and of the dimer of this molecule. The structures are computed at the B3LYP-D3 level of DFT. ab initio molecular dynamics simulations are used to explore the thermal stability of the species and the decomposition mechanism. It is found that the N5+B(N3)4- ion-pair decomposes on a picosecond time scale at T = 200 K, with an ultrafast release of four N2 molecules, which is very exothermic. The species B(N3)3 is a product. The dimer is considerably more stable. Sensitivity of the process to temperature and to an applied force is reported. Possible applications of this materi...Continue Reading

References

Dec 1, 1992·Physical Review. B, Condensed Matter·C MailhiotA K McMahan
Apr 29, 1985·Physical Review Letters·A K McMahan, R LeSar
Aug 31, 2002·Angewandte Chemie·Karl O. ChristeJerry A. Boatz
Jan 22, 2004·Chemistry : a European Journal·Ralf HaigesKarl O Christe
Jul 6, 2004·Nature Materials·Mikhail I EremetsReinhard Boehler
Sep 28, 2004·Physical Review Letters·William D MattsonRichard M Martin
Oct 18, 2005·Chemical Communications : Chem Comm·K MuralidharanJean Ne M Shreeve
May 19, 2006·Angewandte Chemie·Rajendra P SinghJean'ne M Shreeve
Aug 12, 2006·Physical Chemistry Chemical Physics : PCCP·Yihan ShaoMartin Head-Gordon
Sep 14, 2006·Angewandte Chemie·Chengfeng YeJean'ne M Shreeve
Jun 4, 2008·Physical Review Letters·Hakima Abou-RachidLouis-Simon Lussier
Jan 26, 2010·The Journal of Chemical Physics·Xiaoli WangGuangtian Zou
Feb 13, 2010·Chemistry : a European Journal·Yong GuoJean'ne M Shreeve
Jan 27, 2011·Chemistry : a European Journal·Yangen HuangJean'ne M Shreeve
Sep 13, 2011·Chemistry : a European Journal·Benjamin LyhsStephan Schulz
Nov 12, 2013·Physical Review Letters·Jian SunRichard J Needs
Dec 19, 2013·Nature Chemistry·Barak HirshbergAnna I Krylov
Apr 23, 2014·Chemistry : a European Journal·Jared K OlsonAlexander I Boldyrev
Mar 10, 2015·The Journal of Chemical Physics·Dušan Plašienka, Roman Martoňák
Aug 13, 2015·The Journal of Physical Chemistry Letters·Feng PengYanming Ma
Sep 9, 2008·Journal of Chemical Theory and Computation·Kasha CaseyDouglas L Strout
Feb 9, 2016·Computational & Theoretical Chemistry·Nikko Ross, Douglas L Strout
Apr 19, 2016·The Journal of Physical Chemistry. a·Michael J GreschnerYansun Yao
Jul 8, 2016·Angewandte Chemie·Boris BazanovYehuda Haas
Jul 16, 2016·The Journal of Physical Chemistry Letters·Barak Hirshberg, R Benny Gerber
Feb 18, 2017·Physical Chemistry Chemical Physics : PCCP·Sergey V Bondarchuk, Boris F Minaev
Feb 21, 2018·Nature Communications·Yinwei LiYanming Ma
Apr 9, 2018·The Journal of Chemical Physics·Sakun DuwalNam Hwi Hur
Nov 6, 2018·Journal of the American Chemical Society·Chen YangKarl O Christe
Jul 12, 1999·Angewandte Chemie·Karl O ChristeJerry A Boatz

❮ Previous
Next ❯

Citations

Dec 6, 2020·Annual Review of Physical Chemistry·Robert Benny Gerber
May 6, 2021·Chemical Communications : Chem Comm·Xiao TianYi-Hong Ding

❮ 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.