Detection of pentazolate anion (cyclo-N5−) from laser ionization and decomposition of solid p-dimethylaminophenylpentazole

Östmark, Henric; Wallin, Sara; Brinck, Tore; Carlqvist, Peter; Claridge, Rob P.; Hedlund, Emma; Yudina, L. N.

doi:10.1016/j.cplett.2003.08.081

Cited by 119 publications

(101 citation statements)

References 32 publications

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“…3 in Scheme 1) resulted in its detection in the gas phase by mass spectroscopy in 2002 [20] and 2003. [21] The decomposition barrier for the cyclic N 5 À anion has been estimated to be 26 kcal mol À1 by using high-level ab initio calculations. [21] As the detection of the pentazole anion in the condensed phase by NMR spectroscopy has proven difficult [22][23][24] it is still a topic of ongoing research.…”

Section: Pentazolesmentioning

confidence: 99%

“…[21] The decomposition barrier for the cyclic N 5 À anion has been estimated to be 26 kcal mol À1 by using high-level ab initio calculations. [21] As the detection of the pentazole anion in the condensed phase by NMR spectroscopy has proven difficult [22][23][24] it is still a topic of ongoing research. [25][26][27] The stability of many aryl pentazoles is well established; their decomposition barriers are typically around 20 kcal mol À1 .…”

Section: Pentazolesmentioning

confidence: 99%

“…[21,23,29] Future computational studies should be able to show if selective oxidation of aryl pentazoles is possible. If so, they could constitute a viable pathway to oxopentazolate.…”

Section: Wwwchemeurjorgmentioning

confidence: 99%

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Kinetic Stability and Propellant Performance of Green Energetic Materials

Rahm

Brinck

2010

Chemistry A European J

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Outside contact: Cells in multicellular organisms regulate their adhesion through specialized integrin receptors, which relay signals bidirectionally between the inside and outside of cells. The transmembrane domains (see picture, blue; the integrin–talin complex is red and green) of integrins are the center of the signaling process. Recently, structures of these domains have been reported that shed light on the signal transduction mechanism.

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Section: Pentazolesmentioning

confidence: 99%

Section: Pentazolesmentioning

confidence: 99%

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Kinetic Stability and Propellant Performance of Green Energetic Materials

Rahm

Brinck

2010

Chemistry A European J

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“…However, intermolecular interactions between Nn moieties could potentially result in decomposition [18]. As of today, no molecular Nn solid has been produced, although isolated Nn molecules have been detected with n = 3-5 [19][20][21][22][23]. Recently, Hirshberg, Gerber and Krylov [24] predicted, by ab initio simulations, the existence of N8, as a (meta)stable molecular crystal, at ambient pressures.…”

Section: Introductionmentioning

confidence: 99%

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

2015

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Abstract:We present a comparative dispersion-corrected Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB-D) study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered highly energetic phases: covalently bound cubic gauche (cg) nitrogen and molecular (vdW-bound) N8 crystals. Among several tested parametrizations of N-N interactions for DFTB, we identify only one that is suitable for modeling of all these phases. This work therefore establishes the applicability of DFTB-D to studies of phases, including highly metastable phases, of nitrogen, which will be of great use for modelling of dynamics of reactions involving these phases, which may not be practical with DFT due to large required space and time scales. We also derive a dispersion-corrected DFT (DFT-D) setup (atom-centered basis parameters and Grimme dispersion parameters) tuned for accurate description simultaneously of several nitrogen allotropes including covalently and vdW-bound crystals and including high-energy phases.

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“…For example, five-membered rings pentazole (HN 5 ) and the pentazolide anion (N 5 ῌ ) have been predicted to be metastable. 114), 115) In fact, the N 5 ῌ anion (DH f ῑ62῏4 kcal mol ῌ1 ) 114) has recently been generated in the gas phase by CID 116) and laser ablation 117) of appropriate precursor molecules containing N 5 units. N 5 ῌ has also been formed as a zinc salt in a ῎40ῒ solution.…”

mentioning

confidence: 99%

Fundamental Aspects of Gas Phase Ion Chemistry Studied Using the Selected Ion Flow Tube Technique

Kato¹

2005

J. Mass Spectrom. Soc. Jpn.

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Gas phase ion chemistry using the selected ion flow tube (SIFT) technique is discussed with the focus on fundamental studies on ion structure, energetics, reactivity, and dynamics: Laser-induced fluorescence (LIF) kinetics/dynamics of N 2 ῍ (v) ions (vibrationally state-selected ion῎molecule reactions; energy transfer processes), mechanisms of prototypical organic ion reactions (S N 2 nucleophilic substitution and kinetic isotope e#ects; hydrogen/deuterium exchange; isotope e#ects in termolecular association), and ion῎molecule reactions with biological implications (S N 2 reactions at a nitrogen center; E CO 2 elimination reactions of alkyl hydroperoxides). Anion chemistry of small nitroalkanes is also presented. A powerful combination of SIFT and negative ion photoelectron spectroscopy is used to study thermochemistry and structure of energetic and exotic ions (alkyl peroxides; anionic derivatives of diazo and azole compounds, cyclooctatetraene, and cyclopentanone). Finally, some of the new directions in SIFT research are discussed, i.e., reactions of ions with polyatomic organic radicals, and chemical ionization mass spectrometry with new detection schemes.

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Detection of pentazolate anion (cyclo-N5−) from laser ionization and decomposition of solid p-dimethylaminophenylpentazole

Cited by 119 publications

References 32 publications

Kinetic Stability and Propellant Performance of Green Energetic Materials

Kinetic Stability and Propellant Performance of Green Energetic Materials

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

Fundamental Aspects of Gas Phase Ion Chemistry Studied Using the Selected Ion Flow Tube Technique

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