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Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies.

Journal of molecular modeling

Li YX, Chen SS, Ren FD.
PMID: 26318201
J Mol Model. 2015 Sep;21(9):245. doi: 10.1007/s00894-015-2790-2. Epub 2015 Aug 29.

Molecular dynamics (MD) methods were employed to study the binding energies and mechanical properties of selected crystal planes of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX)/nitroguanidine (NQ) cocrystals at different molecular molar ratios. The densities and detonation velocities of the cocrystals at different molar...

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Li YX, Chen SS, Ren FD. Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies. J Mol Model. 2015;21(9):245doi: 10.1007/s00894-015-2790-2.
Li, Y. X., Chen, S. S., & Ren, F. D. (2015). Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies. Journal of molecular modeling, 21(9), 245. https://doi.org/10.1007/s00894-015-2790-2
Li, Yong-Xiang, et al. "Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies." Journal of molecular modeling vol. 21,9 (2015): 245. doi: https://doi.org/10.1007/s00894-015-2790-2
Li YX, Chen SS, Ren FD. Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies. J Mol Model. 2015 Sep;21(9):245. doi: 10.1007/s00894-015-2790-2. Epub 2015 Aug 29. PMID: 26318201.
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Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations.

The journal of physical chemistry. A

Maschio L, Civalleri B, Ugliengo P, Gavezzotti A.
PMID: 21894880
J Phys Chem A. 2011 Oct 20;115(41):11179-86. doi: 10.1021/jp203132k. Epub 2011 Sep 06.

A comparative analysis of the intermolecular energy for a data set including 60 molecular crystals with a large variety of functional groups has been carried out using three different computational approaches: (i) a method based on a physically meaningful...

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Maschio L, Civalleri B, Ugliengo P, et al. Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations. J Phys Chem A. 2011;115(41):11179-86doi: 10.1021/jp203132k.
Maschio, L., Civalleri, B., Ugliengo, P., & Gavezzotti, A. (2011). Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations. The journal of physical chemistry. A, 115(41), 11179-86. https://doi.org/10.1021/jp203132k
Maschio, Lorenzo, et al. "Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations." The journal of physical chemistry. A vol. 115,41 (2011): 11179-86. doi: https://doi.org/10.1021/jp203132k
Maschio L, Civalleri B, Ugliengo P, Gavezzotti A. Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations. J Phys Chem A. 2011 Oct 20;115(41):11179-86. doi: 10.1021/jp203132k. Epub 2011 Sep 06. PMID: 21894880.
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Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine.

Acta crystallographica. Section B, Structural science

Solovyov LA, Astachov AM, Molokeev MS, Vasiliev AD.
PMID: 16041093
Acta Crystallogr B. 2005 Aug;61:435-42. doi: 10.1107/S0108768105015004. Epub 2005 Jul 19.

The crystal structure of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine [K(C2H3N8O2)] was solved and refined from X-ray powder diffraction data by applying the derivative difference minimization (DDM) method. The compound is of interest as an energetic substance. The structure model...

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Solovyov LA, Astachov AM, Molokeev MS, et al. Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine. Acta Crystallogr B. 2005;61:435-42doi: 10.1107/S0108768105015004.
Solovyov, L. A., Astachov, A. M., Molokeev, M. S., & Vasiliev, A. D. (2005). Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine. Acta crystallographica. Section B, Structural science, 61435-42. https://doi.org/10.1107/S0108768105015004
Solovyov, Leonid A, et al. "Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine." Acta crystallographica. Section B, Structural science vol. 61 (2005): 435-42. doi: https://doi.org/10.1107/S0108768105015004
Solovyov LA, Astachov AM, Molokeev MS, Vasiliev AD. Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine. Acta Crystallogr B. 2005 Aug;61:435-42. doi: 10.1107/S0108768105015004. Epub 2005 Jul 19. PMID: 16041093.
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Development and validation of a quick, easy, cheap, effective, rugged and safe method for the determination of imidacloprid and its metabolites in soil.

Journal of chromatographic science

Akoijam R, Singh B, Mandal K.
PMID: 25030992
J Chromatogr Sci. 2015 Apr;53(4):542-7. doi: 10.1093/chromsci/bmu082. Epub 2014 Jul 16.

A simplified quick, easy, cheap, effective, rugged and safe method was standardized and validated for the estimation of residues of imidacloprid and its metabolites from different types of soil comprising sandy loam, loamy sand and clay loam soil. The...

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Akoijam R, Singh B, Mandal K. Development and validation of a quick, easy, cheap, effective, rugged and safe method for the determination of imidacloprid and its metabolites in soil. J Chromatogr Sci. 2014;53(4):542-7doi: 10.1093/chromsci/bmu082.
Akoijam, R., Singh, B., & Mandal, K. (2015). Development and validation of a quick, easy, cheap, effective, rugged and safe method for the determination of imidacloprid and its metabolites in soil. Journal of chromatographic science, 53(4), 542-7. https://doi.org/10.1093/chromsci/bmu082
Akoijam, Romila, et al. "Development and validation of a quick, easy, cheap, effective, rugged and safe method for the determination of imidacloprid and its metabolites in soil." Journal of chromatographic science vol. 53,4 (2015): 542-7. doi: https://doi.org/10.1093/chromsci/bmu082
Akoijam R, Singh B, Mandal K. Development and validation of a quick, easy, cheap, effective, rugged and safe method for the determination of imidacloprid and its metabolites in soil. J Chromatogr Sci. 2015 Apr;53(4):542-7. doi: 10.1093/chromsci/bmu082. Epub 2014 Jul 16. PMID: 25030992.
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Substituted nitroguanidines provide cytokinin activity during in vitro cultivation of plant tissues.

Plant cell reports

Rodaway S.
PMID: 24197156
Plant Cell Rep. 1993 Mar;12(5):273-7. doi: 10.1007/BF00237134.

Synthetic nitroguanidine derivatives can be used as alternatives to the traditional adenine-containing cytokinins used in plant tissue culture. First, nitroguanidine derivatives (NG) mimicked the typical activity of two standard cytokinins, 6-benzylaminopurine (BAP) and 2-isopentenyladenine (2iP) in the soybean callus...

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Rodaway S. Substituted nitroguanidines provide cytokinin activity during in vitro cultivation of plant tissues. Plant Cell Rep. 1993;12(5):273-7doi: 10.1007/BF00237134.
Rodaway, S. (1993). Substituted nitroguanidines provide cytokinin activity during in vitro cultivation of plant tissues. Plant cell reports, 12(5), 273-7. https://doi.org/10.1007/BF00237134
Rodaway, S. "Substituted nitroguanidines provide cytokinin activity during in vitro cultivation of plant tissues." Plant cell reports vol. 12,5 (1993): 273-7. doi: https://doi.org/10.1007/BF00237134
Rodaway S. Substituted nitroguanidines provide cytokinin activity during in vitro cultivation of plant tissues. Plant Cell Rep. 1993 Mar;12(5):273-7. doi: 10.1007/BF00237134. PMID: 24197156.
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Prediction of explosive properties of newly synthesized amino nitroguanidine-based energetic complexes via density functional theory.

Journal of molecular modeling

Roohzadeh R, Mahdavi M.
PMID: 32306174
J Mol Model. 2020 Apr 19;26(5):104. doi: 10.1007/s00894-020-04377-6.

Density functional theory calculations were performed to explore four octahedral energetic complexes including [CoCl

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Roohzadeh R, Mahdavi M. Prediction of explosive properties of newly synthesized amino nitroguanidine-based energetic complexes via density functional theory. J Mol Model. 2020;26(5):104doi: 10.1007/s00894-020-04377-6.
Roohzadeh, R., & Mahdavi, M. (2020). Prediction of explosive properties of newly synthesized amino nitroguanidine-based energetic complexes via density functional theory. Journal of molecular modeling, 26(5), 104. https://doi.org/10.1007/s00894-020-04377-6
Roohzadeh, Rouhallah, and Mahdavi, Mohammad. "Prediction of explosive properties of newly synthesized amino nitroguanidine-based energetic complexes via density functional theory." Journal of molecular modeling vol. 26,5 (2020): 104. doi: https://doi.org/10.1007/s00894-020-04377-6
Roohzadeh R, Mahdavi M. Prediction of explosive properties of newly synthesized amino nitroguanidine-based energetic complexes via density functional theory. J Mol Model. 2020 Apr 19;26(5):104. doi: 10.1007/s00894-020-04377-6. PMID: 32306174.
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Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate.

Chemosphere

Terracciano A, Koutsospyros A, Christodoulatos C, Mai A, Meng X, Su TL, Smolinski B.
PMID: 34929271
Chemosphere. 2021 Dec 17;133357. doi: 10.1016/j.chemosphere.2021.133357. Epub 2021 Dec 17.

Nitroguanidine (NQ), a component used in insensitive munitions formulations, has high solubility which often leads to highly contaminated wastewater streams. In this work, batch experiments were conducted to investigate and compare the NQ degradation by UV-based advanced oxidation processes...

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Terracciano A, Koutsospyros A, Christodoulatos C, et al. Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate. Chemosphere. 2021;133357doi: 10.1016/j.chemosphere.2021.133357.
Terracciano, A., Koutsospyros, A., Christodoulatos, C., Mai, A., Meng, X., Su, T. L., & Smolinski, B. (2021). Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate. Chemosphere, 133357. https://doi.org/10.1016/j.chemosphere.2021.133357
Terracciano, Amalia, et al. "Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate." Chemosphere vol. (2021): 133357. doi: https://doi.org/10.1016/j.chemosphere.2021.133357
Terracciano A, Koutsospyros A, Christodoulatos C, Mai A, Meng X, Su TL, Smolinski B. Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate. Chemosphere. 2021 Dec 17;133357. doi: 10.1016/j.chemosphere.2021.133357. Epub 2021 Dec 17. PMID: 34929271.
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Design, Synthesis, and Antifungal Activity of Sulfoximine Derivatives Containing Nitroguanidine Moieties.

Chemistry & biodiversity

Xiao Y, Li H, Shao Q, Liu Y, Xie Y, Zhao L, Li Y.
PMID: 35037382
Chem Biodivers. 2022 Jan 17; doi: 10.1002/cbdv.202100839. Epub 2022 Jan 17.

To discover novel pesticide candidates, a series of sulfoximine derivatives were designed and synthesized via the oxidation coupling reaction of sulfides and N -alkyl nitroguanidines. The compounds were evaluated for their antifungal activity against six phytopathogenic fungi. Most of...

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Xiao Y, Li H, Shao Q, et al. Design, Synthesis, and Antifungal Activity of Sulfoximine Derivatives Containing Nitroguanidine Moieties. Chem Biodivers. 2022;doi: 10.1002/cbdv.202100839.
Xiao, Y., Li, H., Shao, Q., Liu, Y., Xie, Y., Zhao, L., & Li, Y. (2022). Design, Synthesis, and Antifungal Activity of Sulfoximine Derivatives Containing Nitroguanidine Moieties. Chemistry & biodiversity, . https://doi.org/10.1002/cbdv.202100839
Xiao, Yulong, et al. "Design, Synthesis, and Antifungal Activity of Sulfoximine Derivatives Containing Nitroguanidine Moieties." Chemistry & biodiversity vol. (2022). doi: https://doi.org/10.1002/cbdv.202100839
Xiao Y, Li H, Shao Q, Liu Y, Xie Y, Zhao L, Li Y. Design, Synthesis, and Antifungal Activity of Sulfoximine Derivatives Containing Nitroguanidine Moieties. Chem Biodivers. 2022 Jan 17; doi: 10.1002/cbdv.202100839. Epub 2022 Jan 17. PMID: 35037382.
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LC-MS analysis of nitroguanidine compounds by catalytic reduction using palladium modified graphitic carbon nitride catalyst.

Mikrochimica acta

Nikolaev V, Sladkevich S, Divina U, Prikhodchenko PV, Gasser G, Falciola L, Longhi M, Lev O.
PMID: 33813615
Mikrochim Acta. 2021 Apr 04;188(5):152. doi: 10.1007/s00604-021-04814-0.

The analysis of compounds of the nitroguanidine family at trace level poses an analytical challenge. Nitroguanidine, 1-methyl-3-nitroguanidine, and 1-methyl-3-nitro-1-nitrosoguanidine, which are addressed in this article, have low lipophilicity, with log(K

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Nikolaev V, Sladkevich S, Divina U, et al. LC-MS analysis of nitroguanidine compounds by catalytic reduction using palladium modified graphitic carbon nitride catalyst. Mikrochim Acta. 2021;188(5):152doi: 10.1007/s00604-021-04814-0.
Nikolaev, V., Sladkevich, S., Divina, U., Prikhodchenko, P. V., Gasser, G., Falciola, L., Longhi, M., & Lev, O. (2021). LC-MS analysis of nitroguanidine compounds by catalytic reduction using palladium modified graphitic carbon nitride catalyst. Mikrochimica acta, 188(5), 152. https://doi.org/10.1007/s00604-021-04814-0
Nikolaev, Vitaly, et al. "LC-MS analysis of nitroguanidine compounds by catalytic reduction using palladium modified graphitic carbon nitride catalyst." Mikrochimica acta vol. 188,5 (2021): 152. doi: https://doi.org/10.1007/s00604-021-04814-0
Nikolaev V, Sladkevich S, Divina U, Prikhodchenko PV, Gasser G, Falciola L, Longhi M, Lev O. LC-MS analysis of nitroguanidine compounds by catalytic reduction using palladium modified graphitic carbon nitride catalyst. Mikrochim Acta. 2021 Apr 04;188(5):152. doi: 10.1007/s00604-021-04814-0. PMID: 33813615.
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Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate.

Chemosphere

Terracciano A, Koutsospyros A, Christodoulatos C, Mai A, Meng X, Su TL, Smolinski B.
PMID: 34929271
Chemosphere. 2021 Dec 17;292:133357. doi: 10.1016/j.chemosphere.2021.133357. Epub 2021 Dec 17.

Nitroguanidine (NQ), a component used in insensitive munitions formulations, has high solubility which often leads to highly contaminated wastewater streams. In this work, batch experiments were conducted to investigate and compare the NQ degradation by UV-based advanced oxidation processes...

Cite
Terracciano A, Koutsospyros A, Christodoulatos C, et al. Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate. Chemosphere. 2021;292:133357doi: 10.1016/j.chemosphere.2021.133357.
Terracciano, A., Koutsospyros, A., Christodoulatos, C., Mai, A., Meng, X., Su, T. L., & Smolinski, B. (2021). Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate. Chemosphere, 292133357. https://doi.org/10.1016/j.chemosphere.2021.133357
Terracciano, Amalia, et al. "Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate." Chemosphere vol. 292 (2021): 133357. doi: https://doi.org/10.1016/j.chemosphere.2021.133357
Terracciano A, Koutsospyros A, Christodoulatos C, Mai A, Meng X, Su TL, Smolinski B. Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate. Chemosphere. 2021 Dec 17;292:133357. doi: 10.1016/j.chemosphere.2021.133357. Epub 2021 Dec 17. PMID: 34929271.
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Fast separation and quantification method for nitroguanidine and 2,4-dinitroanisole by ultrafast liquid chromatography-tandem mass spectrometry.

Analytical chemistry

Mu R, Shi H, Yuan Y, Karnjanapiboonwong A, Burken JG, Ma Y.
PMID: 22414071
Anal Chem. 2012 Apr 03;84(7):3427-32. doi: 10.1021/ac300306p. Epub 2012 Mar 20.

Explosives are now persistent environmental pollutants that are targets of remediation and monitoring in a wide array of environmental media. Nitroguanidine (NG) and 2,4-dinitroanisole (DNAN) are two insensitive energetic compounds recently used as munitions explosives. To protect our environment...

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Mu R, Shi H, Yuan Y, et al. Fast separation and quantification method for nitroguanidine and 2,4-dinitroanisole by ultrafast liquid chromatography-tandem mass spectrometry. Anal Chem. 2012;84(7):3427-32doi: 10.1021/ac300306p.
Mu, R., Shi, H., Yuan, Y., Karnjanapiboonwong, A., Burken, J. G., & Ma, Y. (2012). Fast separation and quantification method for nitroguanidine and 2,4-dinitroanisole by ultrafast liquid chromatography-tandem mass spectrometry. Analytical chemistry, 84(7), 3427-32. https://doi.org/10.1021/ac300306p
Mu, Ruipu, et al. "Fast separation and quantification method for nitroguanidine and 2,4-dinitroanisole by ultrafast liquid chromatography-tandem mass spectrometry." Analytical chemistry vol. 84,7 (2012): 3427-32. doi: https://doi.org/10.1021/ac300306p
Mu R, Shi H, Yuan Y, Karnjanapiboonwong A, Burken JG, Ma Y. Fast separation and quantification method for nitroguanidine and 2,4-dinitroanisole by ultrafast liquid chromatography-tandem mass spectrometry. Anal Chem. 2012 Apr 03;84(7):3427-32. doi: 10.1021/ac300306p. Epub 2012 Mar 20. PMID: 22414071.
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Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate.

Chemosphere

Terracciano A, Koutsospyros A, Christodoulatos C, Mai A, Meng X, Su TL, Smolinski B.
PMID: 34929271
Chemosphere. 2021 Dec 17;292:133357. doi: 10.1016/j.chemosphere.2021.133357. Epub 2021 Dec 17.

Nitroguanidine (NQ), a component used in insensitive munitions formulations, has high solubility which often leads to highly contaminated wastewater streams. In this work, batch experiments were conducted to investigate and compare the NQ degradation by UV-based advanced oxidation processes...

Cite
Terracciano A, Koutsospyros A, Christodoulatos C, et al. Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate. Chemosphere. 2021;292:133357doi: 10.1016/j.chemosphere.2021.133357.
Terracciano, A., Koutsospyros, A., Christodoulatos, C., Mai, A., Meng, X., Su, T. L., & Smolinski, B. (2021). Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate. Chemosphere, 292133357. https://doi.org/10.1016/j.chemosphere.2021.133357
Terracciano, Amalia, et al. "Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate." Chemosphere vol. 292 (2021): 133357. doi: https://doi.org/10.1016/j.chemosphere.2021.133357
Terracciano A, Koutsospyros A, Christodoulatos C, Mai A, Meng X, Su TL, Smolinski B. Oxidative degradation of nitroguanidine (NQ) by UV-C and oxidants: Hydrogen peroxide, persulfate and peroxymonosulfate. Chemosphere. 2021 Dec 17;292:133357. doi: 10.1016/j.chemosphere.2021.133357. Epub 2021 Dec 17. PMID: 34929271.
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Showing 1 to 12 of 36 entries