Density functional theory calculations for [C2H4N2O6](n) (n=0, +1, −1)

Türker, Lemi; Erkoç, Şaki̇r

doi:10.1016/j.jhazmat.2005.12.016

Cited by 8 publications

(5 citation statements)

References 22 publications

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“…The molecular structures of a series of methyl aryl diallyl ammonium chloride monomers were optimized and frequency analyzed at the B3LYP/6-31G* level [16][17][18][19] that allowed to find the minimal value points on the potential energy surface and to obtain the geometrical parameters corresponding to the optimized conformation of the monomers. Parallel to this, the atomic charges were analyzed by Mulliken charge analysis to obtain the charge distribution of the concerned atoms.…”

Section: Quantum Chemical Calculationmentioning

confidence: 99%

“…In this article, methyl aryl diallyl ammonium chloride was studied with DMDAAC as the benchmark, and the substituents involved are benzyl, p-methylbenzyl and p-nitrobenzyl. Firstly, the stable conformational parameters (including bond length, bond angle and charge distribution) of a series of aryl monomers were optimized at the B3LYP/6-31G* level [16][17][18][19] using density-functional theory (DFT) to obtain the initial monomer structures with the most stable and lowest energy optimized. Building on this, the activation energy E a * of the primary radicals formed by the monomer in the corresponding homopolymerization reaction was then calculated.…”

Section: Introductionmentioning

confidence: 99%

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Effect of substitution groups on the homopolymerization activity of methyl aryl diallyl ammonium chloride

Jia

Wang

Yang

et al. 2023

Polymers for Advanced Techs

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Dimethyl diallyl ammonium chloride (DMDAAC), recognized for its high positive charge density among the several diallyl quaternary ammonium cationic monomers, has been constrained in lipophilic applications by its structure. In this article, benzyl, p-methylbenzyl, and p-nitrobenzyl were introduced as structural modifications of DMDAAC to compensate for this. The effects of the introduced aryl structures on the molecular structure of the modified diallyl methyl aryl ammonium chloride and the polymerization activity of the monomers were explored by quantum chemical calculations and homopolymerization kinetic studies with ammonium persulfate (APS) as initiator. The results intuitively revealed the negative effect posed by the electronabsorbing effect of the substituents on the polymerization activity of the monomers, and also highlighted the important role of the steric effect. The above work has provided a good theoretical foundation and experimental reserve for further research on the preparation and application of methyl aryl diallyl ammonium chloride.

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Section: Quantum Chemical Calculationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Effect of substitution groups on the homopolymerization activity of methyl aryl diallyl ammonium chloride

Jia

Wang

Yang

et al. 2023

Polymers for Advanced Techs

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“…Their structures, heats of formation, pyrolysis mechanism, mechanical properties, etc. have been studied theoretically by the semi-empirical molecular orbital (MO) method [14,15], ab initio MO method and density functional theory (DFT) [16][17][18][19][20][21][22][23][24], molecular dynamics (MD) [18,25], etc. However, few reports have systematically studied the energetic properties, such as the density and specific impulse (I s ).…”

Section: Introductionmentioning

confidence: 99%

A Theoretical Study of Polyethylene Glycol Polynitrates as Potential Highly Energetic Plasticizers for Propellants

Wang¹,

Xu²,

Zhang³

et al. 2019

Cent. Eur. J. Energ. Mater.

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Polyethylene glycol polynitrates may be used as plasticizers in propellants. In this study, ten derivatives of ethylene glycol dinitrate were investigated using the density functional theory method. The fitted densities (ρ'exp.) were obtained and were very close to the experimental values. The detonation properties were predicted using the modified Kamlet-Jacobs equations and the specific impulse (Is) was evaluated according to the largest exothermic principle. A new indicator, K = Is • ρ'exp., is proposed to evaluate the energetic characteristics of the plasticizers. Thermal stability is discussed by calculating the bond dissociation energies or energy barriers. The O−NO2 bond is the trigger bond for all of the compounds studied. Considering the energetic properties and stability, diethylene glycol tetranitrate, triethylene glycol hexanitrate, tetraethylene glycol octanitrate, pentaethylene glycol decanitrate and hexaethylene glycol dodecanitrate are potential energetic plasticizers for solid propellants. The influences of the −O−CH2−CH2− and −O−CH(ONO2)−CH(ONO2)− groups are also discussed, which will be helpful for the design of new highly energetic plasticizers by modifying the structures as required.

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“…However, previous studies were mainly focused on some famous nitrate ester explosives, such as pentaerythritol tetranitrate (PETN) and nitroglycerine (NG), [6][7][8][9] few literature involves the dinitrate ester explosives. To our knowledge, Turker and Zeng et al [6][7][8][9] investigated the structural and electronic properties of ethylene glycol dinitrate, triethylene glycol dinitrate, and tetraethylene glycol dinitrate based on density functional theory (DFT), respectively. To date, few systematic theoretical studies on homologic dinitrate esters based on DFT have been performed.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies on the Structures, Thermodynamic Properties, Detonation Performance, and Pyrolysis Mechanisms for Six Dinitrate Esters

Guo

et al. 2009

Chin. J. Chem.

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Density functional theory (DFT) has been employed to study the geometric and electronic structures of six dinitrate esters including ethylene glycol dinitrate (EGDN), diethylene glycol dinitrate (Di-EGDN), triethylene glycol dinitrate (Tri-EGDN), tetraethylene glycol dinitrate (Tetra-EGDN), pentaethylene glycol dinitrate (Penta-EGDN) and hexaethylene glycol dinitrate (Hexa-EGDN) at the B3LYP/6-31G* level. Their IR spectra were obtained and assigned by vibrational analysis. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which were linearly related with the number of CH 2 CH 2 O groups as well as the temperature, obviously showing good group additivity. Detonation performances were evaluated by the Kamlet-Jacobs equations based on the calculated densities and heats of formation. It was found that density, detonation velocity, detonation pressure decreased with the increase of the number of CH 2 CH 2 O groups. Thermal stability and the pyrolysis mechanism of the title compounds were investigated by calculating the bond dissociation energies (BDE) at the B3LYP/6-31G* level. For the nitrate esters, the O-NO 2 bond is a trigger bond during a thermolysis initiation process.

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Density functional theory calculations for [C2H4N2O6](n) (n=0, +1, −1)

Cited by 8 publications

References 22 publications

Effect of substitution groups on the homopolymerization activity of methyl aryl diallyl ammonium chloride

Effect of substitution groups on the homopolymerization activity of methyl aryl diallyl ammonium chloride

A Theoretical Study of Polyethylene Glycol Polynitrates as Potential Highly Energetic Plasticizers for Propellants

Theoretical Studies on the Structures, Thermodynamic Properties, Detonation Performance, and Pyrolysis Mechanisms for Six Dinitrate Esters

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