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Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds

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2021
Authors
Kretić, Danijela S.
Radovanović, Jelena
Veljković, Dušan Ž.
Article (Published version)
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Abstract
Strongly positive electrostatic potential in the central areas of molecules of energetic materials is one of the most important factors that determines the sensitivity of these molecules towards detonation. Quantum chemical and density functional theory calculations were used to reveal the influence of hydrogen bonding on the values of electrostatic potential above the central areas of molecules of three conventional explosives: 1,3,5-trinitrobenzene, 2,4,6-trinitrophenol, and 2,4,6-trinitrotoluene. Both the case when energetic molecules act as hydrogen atom donors and when they act as hydrogen atom acceptors were considered. Results of the calculations performed using the M06/cc-PVDZ level of theory showed that there are significant differences in the influence of hydrogen bonding on the electrostatic potential of energetic molecules acting as hydrogen atom donors and hydrogen atom acceptors. In the case when energetic molecules act as hydrogen acceptors, an increase of 10% in the str...ength of positive electrostatic potential was identified. In the case when energetic molecules act as hydrogen atom donors, a significant decrease (20–25%) in the strength of the positive potential on the molecular surface was calculated. These differences give an opportunity for fine-tuning the impact sensitivities of energetic compounds and provide new guidelines for the design of explosives with desirable characteristics.

Source:
Physical Chemistry Chemical Physics, 2021, 23, 12, 7472-7479
Funding / projects:
  • CD-HEM - Computational Design of High Energetic Materials: Case of Chelate Complexes (RS-6066886)
Note:
  • Supplementary material: https://cherry.chem.bg.ac.rs/handle/123456789/4528
Related info:
  • Referenced by
    https://cherry.chem.bg.ac.rs/handle/123456789/4528

DOI: 10.1039/D1CP00189B

ISSN: 1463-9076

WoS: 000632002800001

Scopus: 2-s2.0-85103696776
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URI
https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00189b
https://cherry.chem.bg.ac.rs/handle/123456789/4527
Collections
  • Publikacije
  • CD-HEM
Institution/Community
Hemijski fakultet
TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Radovanović, Jelena
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00189b
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4527
AB  - Strongly positive electrostatic potential in the central areas of molecules of energetic materials is one of the most important factors that determines the sensitivity of these molecules towards detonation. Quantum chemical and density functional theory calculations were used to reveal the influence of hydrogen bonding on the values of electrostatic potential above the central areas of molecules of three conventional explosives: 1,3,5-trinitrobenzene, 2,4,6-trinitrophenol, and 2,4,6-trinitrotoluene. Both the case when energetic molecules act as hydrogen atom donors and when they act as hydrogen atom acceptors were considered. Results of the calculations performed using the M06/cc-PVDZ level of theory showed that there are significant differences in the influence of hydrogen bonding on the electrostatic potential of energetic molecules acting as hydrogen atom donors and hydrogen atom acceptors. In the case when energetic molecules act as hydrogen acceptors, an increase of 10% in the strength of positive electrostatic potential was identified. In the case when energetic molecules act as hydrogen atom donors, a significant decrease (20–25%) in the strength of the positive potential on the molecular surface was calculated. These differences give an opportunity for fine-tuning the impact sensitivities of energetic compounds and provide new guidelines for the design of explosives with desirable characteristics.
T2  - Physical Chemistry Chemical Physics
T2  - Physical Chemistry Chemical PhysicsPhys. Chem. Chem. Phys.
T1  - Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds
VL  - 23
IS  - 12
SP  - 7472
EP  - 7479
DO  - 10.1039/D1CP00189B
ER  - 
@article{
author = "Kretić, Danijela S. and Radovanović, Jelena and Veljković, Dušan Ž.",
year = "2021",
abstract = "Strongly positive electrostatic potential in the central areas of molecules of energetic materials is one of the most important factors that determines the sensitivity of these molecules towards detonation. Quantum chemical and density functional theory calculations were used to reveal the influence of hydrogen bonding on the values of electrostatic potential above the central areas of molecules of three conventional explosives: 1,3,5-trinitrobenzene, 2,4,6-trinitrophenol, and 2,4,6-trinitrotoluene. Both the case when energetic molecules act as hydrogen atom donors and when they act as hydrogen atom acceptors were considered. Results of the calculations performed using the M06/cc-PVDZ level of theory showed that there are significant differences in the influence of hydrogen bonding on the electrostatic potential of energetic molecules acting as hydrogen atom donors and hydrogen atom acceptors. In the case when energetic molecules act as hydrogen acceptors, an increase of 10% in the strength of positive electrostatic potential was identified. In the case when energetic molecules act as hydrogen atom donors, a significant decrease (20–25%) in the strength of the positive potential on the molecular surface was calculated. These differences give an opportunity for fine-tuning the impact sensitivities of energetic compounds and provide new guidelines for the design of explosives with desirable characteristics.",
journal = "Physical Chemistry Chemical Physics, Physical Chemistry Chemical PhysicsPhys. Chem. Chem. Phys.",
title = "Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds",
volume = "23",
number = "12",
pages = "7472-7479",
doi = "10.1039/D1CP00189B"
}
Kretić, D. S., Radovanović, J.,& Veljković, D. Ž.. (2021). Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds. in Physical Chemistry Chemical Physics, 23(12), 7472-7479.
https://doi.org/10.1039/D1CP00189B
Kretić DS, Radovanović J, Veljković DŽ. Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds. in Physical Chemistry Chemical Physics. 2021;23(12):7472-7479.
doi:10.1039/D1CP00189B .
Kretić, Danijela S., Radovanović, Jelena, Veljković, Dušan Ž., "Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds" in Physical Chemistry Chemical Physics, 23, no. 12 (2021):7472-7479,
https://doi.org/10.1039/D1CP00189B . .

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