An electrostatic interaction correction for improved crystal density prediction

Politzer, Peter; Martı́nez, Jorge; Murray, Jane S.; Concha, Monica C.; Toro–Labbé, Alejandro

doi:10.1080/00268970903156306

Cited by 406 publications

(321 citation statements)

References 31 publications

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“…Widely used in biology [13,14], toxicology [15,16] and drug design [17,18], their applications for physico-chemical properties increased since many years [19,20], particularly for the properties of energetic materials [21][22][23][24][25][26][27][28][29][30][31][32]. Their principle consists in developing a mathematic relationship connecting a macroscopic property of a compounds series to microscopic descriptors derived from their molecular structures, using a reliable experimental data set.…”

Section: Introductionmentioning

confidence: 99%

Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms

et al. 2010

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Section: Introductionmentioning

confidence: 99%

Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms

et al. 2010

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“…For tetrazolone derivatives with the linkage of -NH-(8-13) and -NHNH- (14)(15)(16)(17)(18)(19), the N atoms are not coplane and the bond lengths of C═O are about 1.208 Å. The remaining tetrazolone derivatives (20)(21)(22)(23)(24)(25) show centrosymmetric configurations with double tetrazolones linked by the azo bond and 2 substituted groups crossed arranged around the rings. All the optimized geometries are summarized in Supporting Information.…”

Section: Molecular Structurementioning

confidence: 99%

“…Most compounds show better oxygen balances, and compound 6 and 16 have oxygen balance (OB) with a value of zero, which makes for promoting the detonation performance due to complete energy release during the explosion. The density was predicted by using the equation proposed by Politzer [25] referring to the interactions within the crystal. The HOF was determined by deducting the enthalpy of sublimation either vaporization [26,27] based on the Hess' law.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Computational design of tetrazolone‐based high‐energy density energetic materials: Property prediction and decomposition mechanism

Shi

2017

J of Physical Organic Chem

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The density functional theory methods are used to design a series of new highly energetic tetrazolone-based molecules by the combination of the linked tetrazolone framework and versatile substitutes. The molecular and electronic structures, physicochemical, and energetic properties were analyzed and predicted. The decomposition mechanisms were computationally simulated, and 3 potential decomposition channels were proposed. These newly designed tetrazolone-based compounds show high densities (up to 2.08 g/cm 3 ) and highly positive heats of formation (407.0-1377.9 kJ/mol) due to all right content of nitrogen and oxygen. Most of them exhibit good detonation velocity (8.31-9.62 km/s) and detonation pressure (32.40-43.86 GPa), and some are comparative to excellent explosive 10,11,12,15,16,17,22,23, and 24 own superior detonation performance than widely used explosive HMX and may be promising candidates of green high-performance energetic materials.

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“…Zhang et al [45] reported their theoretical investigation of the electronic structure and the explosive properties of diazidotetrazole and its isomers. Politzer et al [46,47] have done many works on the method of calculation for the performances of energetic compounds, such as to quantitatively analyze the molecular surfaces, an improved crystal density prediction method. With its high efficiency and safety, theoretical calculation can play an increasingly important role when seeking new energetic compounds.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit

Zeng

Zhang

et al. 2012

J Mol Model

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Six stereoisomers of 5,5'-bis(amino)-1,1'-azobis (tetrazoles) and 30 other structures, including all possible bis(amino)-azobis(azoles) with an N−N0N−N unit, were designed. The molecular geometries were fully optimized at the DFT-B3LYP level with the 6-31++g (d, p) basis set. From the absence of any imaginary frequency in the infrared vibration frequency spectrum, it is predicted that all these studied structures may exist in stable forms. The results of the total energies of the stereoisomers of 5,5'-bis(amino)-1,1'-azobis(tetrazoles) indicate that the two symmetric trans-form structures are more likely to exist than the other four. The pyrolysis process, chemical stability and molecular electrostatic potential were studied via the investigation of their electronic structure. Heats of formation (HOFs) were calculated using the atomization energy method based on the results of the harmonic vibration frequencies, and a linear relationship was found between the HOF and nitrogen chain or nitrogen content. Densities of the title compounds were predicted with the Monte Carlo method. Finally, according to the results of the calculated HOFs and densities, the explosive parameters of these compounds were calculated using the Kamlet−Jacobs formula. 5,5'-Bis(amino)-1,1'-azobis(tetrazoles) and its isomer 5,5'-bis (amino)-2,2'-azobis(tetrazoles) may have potential for use as energetic compounds.

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An electrostatic interaction correction for improved crystal density prediction

Cited by 406 publications

References 31 publications

Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms

Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms

Computational design of tetrazolone‐based high‐energy density energetic materials: Property prediction and decomposition mechanism

Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit

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