2018
DOI: 10.1002/qua.25868
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On the molecular origin of the sensitivity to impact of cyclic nitramines

Abstract: Nitramine explosives can combine relative insensitivity to initiation and great energy content. In this work, based on a previous approach developed for nitroaromatic explosives, we propose four mathematical models to correlate impact sensitivity, given by the h50 value, to molecular charge properties. Fourteen cyclic nitramines were studied using Density Functional Theory (DFT). Six molecules of the set have measured h50 values, which were used to evaluate the sensitivity models. Converged DFT charge densitie… Show more

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Cited by 21 publications
(8 citation statements)
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References 79 publications
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“…Although the four properties contribute appreciably to the predicted h 50 , two of them are by far the most important, with similar weights both for the training and test groups. The importance of electron delocalization in the aromatic ring for predicting h 50 was found before by us 49–53 and others. 30,40,107 However, the importance of the magnitude of the total dipole moment of the explosophore nitro(s) group(s) was not identified before by us or the literature – its contribution in the test group (35%) is similar to the electron delocalization (39%).…”
Section: Resultssupporting
confidence: 59%
See 1 more Smart Citation
“…Although the four properties contribute appreciably to the predicted h 50 , two of them are by far the most important, with similar weights both for the training and test groups. The importance of electron delocalization in the aromatic ring for predicting h 50 was found before by us 49–53 and others. 30,40,107 However, the importance of the magnitude of the total dipole moment of the explosophore nitro(s) group(s) was not identified before by us or the literature – its contribution in the test group (35%) is similar to the electron delocalization (39%).…”
Section: Resultssupporting
confidence: 59%
“…42,43 Our own quantum chemical work on the molecular origins of the impact sensitivity has been based on the decomposition of a quantum chemical molecular charge (electronic) density (for instance, computed using density functional theory, DFT or an ab initio method) into atom-centered electric multipoles determined by the distributed multipole analysis (DMA) method. [44][45][46][47] This approach provides a detailed and accurate picture of the molecular charge density, which we have been used to investigate the impact sensitivity of different families of explosive molecules [48][49][50][51][52][53][54] and different phenomena related to catalysis. [55][56][57][58] We recently reviewed this work on the prediction of impact sensitivities and others based on different theoretical descriptions of molecular charge distributions.…”
Section: Introductionmentioning
confidence: 99%
“…Although the four properties contribute appreciably to the predicted ℎ .# , two of them are by far the most important, with similar weights both for the training and test groups. The importance of electron delocalization in the aromatic ring for predicting ℎ .# was found before by us [48][49][50][51][52] and others. 29,39,106 However, the importance of the magnitude of the total dipole moment of the explosophore nitro(s) group(s) was not identified before by us or the literature -its contribution in the test group (35%) is similar to the electron delocalization (39%).…”
Section: Resultssupporting
confidence: 52%
“…41,42 Our own quantum chemical work on the molecular origins of the impact sensitivity has been based on the decomposition of a quantum chemical molecular charge (electronic) density (for instance, computed using density functional theory, DFT or an ab initio method) into atomcentered electric multipoles determined by the distributed multipole analysis (DMA) method. [43][44][45][46] This approach provides a detailed and accurate picture of the molecular charge density, which we have been used to investigate the impact sensitivity of different families of explosive molecules [47][48][49][50][51][52][53] and different phenomena related to catalysis. [54][55][56][57] We recently reviewed this work on the prediction of impact sensitivities and others based on different theoretical descriptions of molecular charge distributions.…”
Section: Introductionmentioning
confidence: 99%
“…9 Owing to their pivotal role in application, special structures and superior comprehensive performance, these three cyclic nitramine explosives (RDX, HMX and CL-20) have been selected as important prototypes for exploiting fundamental research problems, such as decomposition mechanisms, crystal phase transformation and structure-property relationships, over the past decades. [10][11][12][13][14] However, the rapid and uncontrollable reaction process of energetic materials made experiments extremely difficult and hazardous. As a result, molecular simulation has become an indispensable means for the field of energetic materials.…”
Section: Introductionmentioning
confidence: 99%