2021
DOI: 10.1039/d1ra06482g
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How aromatic system size affects the sensitivities of highly energetic molecules?

Abstract: DFT calculations showed that with the increase of the aromatic system size, values of positive electrostatic potential above the central areas of energetic molecules decrease, leading to the decrease in the sensitivities towards detonation.

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Cited by 6 publications
(4 citation statements)
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References 33 publications
(34 reference statements)
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“…The weakest Mayer bond order of C-NO 2 bond for compound DMPT-1 (BN = 0.794) is shorter than that of DMPT-2 (BN = 0.797), showing that the bond strength of C-NO 2 bonds in DMPT-1 is stronger than that of DMPT-2 , which could explain in part the difference in thermal stability. Generally, aromaticity is considered an important parameter for the determination of molecular stability [ 30 , 31 ]. Therefore, the aromaticity of each heterocycle atmosphere could also be quantitatively described through the multicenter bond orders analysis using Multiwfn3.5 [ 32 ].…”
Section: Resultsmentioning
confidence: 99%
“…The weakest Mayer bond order of C-NO 2 bond for compound DMPT-1 (BN = 0.794) is shorter than that of DMPT-2 (BN = 0.797), showing that the bond strength of C-NO 2 bonds in DMPT-1 is stronger than that of DMPT-2 , which could explain in part the difference in thermal stability. Generally, aromaticity is considered an important parameter for the determination of molecular stability [ 30 , 31 ]. Therefore, the aromaticity of each heterocycle atmosphere could also be quantitatively described through the multicenter bond orders analysis using Multiwfn3.5 [ 32 ].…”
Section: Resultsmentioning
confidence: 99%
“…Hydrogen‐bonding interactions can influence the electron density of an HEDM and may play a role in the sensitivity of the molecule. [ 38 ] In the azo molecules, these interactions pull the electron density away from the azo nitrogens to strengthen the CN azo bond. Azole‐based HEDMs tend toward planarity in the absence of sterics to maximize these hydrogen bonds.…”
Section: Resultsmentioning
confidence: 99%
“…[30] Initiation of explosive decomposition could be attributed to a trigger bond within the explosophore, defined as the bond that breaks to initiate detonation. [6,31,32] Several computational methods have been used to analyze sensitivities of new HEDMs, including atoms in molecules (AIM), [33,34] bond dissociation energies (BDEs), [35][36][37][38] distributed multipole analysis, [39,40] unimolecular decomposition activation barriers, [41,42] estimation of impact sensitivities, [30,32,40,43,44] and Mulliken population analysis. [45][46][47] Our group and others have applied Wiberg bond index (WBI), [48] a measure of the bond's electron density, to identify trigger linkages in HEDMs.…”
Section: Introductionmentioning
confidence: 99%
“…Fused ring energetic compounds are important skeletons for the future design of novel energetic compounds due to their conjugated planar structures that can effectively increase the density and molecular stability of the compounds with good thermal stability and low Molecules 2024, 29, 353 2 of 12 sensitivity [4]. The appearance of fused rings and the increase in the number of rings affect the value of the electrostatic potential in the central region of the surface of the explosive molecule, which is related to the sensitivity of the energetic materials [5]. They improve the safety of the synthesis, transfer, and storage of energetic materials.…”
Section: Introductionmentioning
confidence: 99%