Proton affinity of the gaseous azide ion. The nitrogen-hydrogen bond dissociation energy in hydrazoic acid

Pellerite, Mark J.; Jackson, Robert L.; Brauman, John I.

doi:10.1021/j150612a004

Cited by 58 publications

(23 citation statements)

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“…This molecule is characterized by a high energy content. Thus, according to calculations [13], the heat of formation of N 3 is equal to 112 ± 5 kcal/mole, which is close to the value of 109.3 kcal/mole found in [14].…”

Section: Theoretical Studiessupporting

confidence: 80%

Searching for ways to create energetic materials based on polynitrogen compounds (review)

Зарко

2010

Combust Explos Shock Waves

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Polynitrogen compounds (containing only nitrogen atoms) are promising candidates as energetic materials for rocket engineering. The high energy content of these compounds is due to the significant difference in bond energy between nitrogen atoms. In particular, molecular nitrogen (N 2 ) is characterized by a uniquely strong triple bond -229 kcal/mole, whereas the single-bond energy is only 38.4 kcal/mole. From theoretical estimates, use of polynitrogen compounds can provide a specific impulse of 350-500 sec with material density in a range of 2.0-3.9 g/cm 3 . This paper gives a brief review of the current status of experimental and theoretical studies in the chemistry of polynitrogen compounds.

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Section: Theoretical Studiessupporting

confidence: 80%

Searching for ways to create energetic materials based on polynitrogen compounds (review)

Зарко

2010

Combust Explos Shock Waves

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“…[59] This value is in good agreement with gas-phase acidity measurements that gives a DH 0 fðvacÞ value of (48 AE 2) kcal mol À1 . [60] Heats of formation for solid salts (DH 0 fðsÞ ) were obtained through Equation (11):…”

Section: Methodsmentioning

confidence: 99%

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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“…The dissociation dynamics of excited N 3 ( 2 ⌺ u ϩ ) has also been investigated using fast radical beam photodissociation coupled with a coincidence wedge-and-strip-anode particle detector by Continetti et al 21,22 Both spin-allowed and spin-forbidden pathways were observed, however, the bend excitation in the 2 ⌺ u ϩ state enhanced the spin-allowed process. Regarding the stability of linear N 3 , Pellerite et al showed that N 3 is roughly isoenergetic with N( 4 S)ϩN 2 with D 0 (N 2 -N)ϭ Ϫ0.01Ϯ0.22 eV, 23 and a similar result, D 0 (N 2 -N)ϭ Ϫ0.05Ϯ0.10 eV, was obtained by Continetti et al 22 Quantum chemistry studies of both linear and cyclic-N 3 have been performed at various levels of theory ranging from simple Hartree-Fock to highly correlated methods. To explain the observed absorption band in linear N 3 , configuration-interaction calculations have been carried out by both Petrongolo 24 and Bittererova et al 6 At their best level of theory, Bittererova's MRCISD͑Q͒/AVTZ ͑multireference single and double excitation configuration interaction with augmented correlation consisted polarized valence triple zeta basis͒ energy of 4.55 eV agrees well with the experimental value of 4.56 eV.…”

Section: Introductionmentioning

confidence: 99%

High-level ab initio studies of unimolecular dissociation of the ground-state N3 radical

Zhang

Morokuma

Wodtke

2004

The Journal of Chemical Physics

130

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A comprehensive study of the unimolecular dissociation of the N(3) radical on the ground doublet and excited quartet potential energy surfaces has been carried out with multireference single and double excitation configuration interaction and second-order multireference perturbation methods. Two forms of the N(3) radical have been located in the linear and cyclic region of the lowest doublet potential energy surface with an isomerization barrier of 62.2 kcal/mol above the linear N(3). Three equivalent C(2v) minima of cyclic N(3) are connected by low barrier, meaning the molecule is free to undergo pseudorotation. The cyclic N(3) is metastable with respect to ground state products, N((4)S)+N(2), and dissociation must occur via intersystem crossing to a quartet potential energy surface. Minima on the seams of crossing between the doublet and quartet potential surfaces are found to lie substantially higher in energy than the cyclic N(3) minima. This strongly suggests that cyclic N(3) possesses a long collision-free lifetime even if formed with substantial internal excitation.

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Proton affinity of the gaseous azide ion. The nitrogen-hydrogen bond dissociation energy in hydrazoic acid

Cited by 58 publications

References 0 publications

Searching for ways to create energetic materials based on polynitrogen compounds (review)

Searching for ways to create energetic materials based on polynitrogen compounds (review)

Kinetic Stability and Propellant Performance of Green Energetic Materials

High-level ab initio studies of unimolecular dissociation of the ground-state N3 radical

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