Molecular Electronic Topology and Fragmentation Onset via Charge Partition Methods and Nuclear Fukui Functions: 1,1-Diamino-2,2-dinitroethylene

Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives

“…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%).…”

“…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.…”

Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives

“…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%).…”

“…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.…”

Density functional theory investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants

“…Regarding the degradation processes, there are results related to the NC decomposition and determination of enthalpies and free energies for stabilization reactions with DPA [8,17] and with curcumin [21], but no work was found presenting curcumin transition states and activation energies for degradation. Our group has employed quantum chemistry simulations based on the density functional theory (DFT) to investigate the impact sensitivity of energetic materials [22][23][24][25][26][27][28][29][30] and excited states [31][32][33][34][35]. In this work, we employ density functional theory (DFT) to investigate the mechanisms related to the stabilizing role of curcumin in NC.…”