Tri-s-triazines (s-heptazines)—From a “mystery molecule” to industrially relevant carbon nitride materials
A Schwarzer, T Saplinova, E Kroke - Coordination Chemistry Reviews, 2013 - Elsevier
This review provides a comprehensive overview about the fascinating history and chemistry
of s-heptazines in its ionic, molecular and polymeric forms–their synthesis, structure …
of s-heptazines in its ionic, molecular and polymeric forms–their synthesis, structure …
Accurate prediction of enthalpies of formation of organic azides by combining G4 theory calculations with an isodesmic reaction scheme
OV Dorofeeva, ON Ryzhova… - The Journal of Physical …, 2013 - ACS Publications
Accurate gas-phase enthalpies of formation (Δf H 298°) of 29 azides are recommended by
combining G4 theory calculations with an isodesmic reaction approach. The internal …
combining G4 theory calculations with an isodesmic reaction approach. The internal …
Functionalization of fused imidazole-oxadiazole, triazole-oxadiazole and tetrazole-oxadiazole skeletons: search for stable and potential energetic materials
In this study, 21 energetic molecules were designed based on imidazo [2, 1-b][1, 3, 4]
oxadiazole,[1, 2, 4] triazolo [3, 4-b][1, 3, 4] oxadiazole, and [1, 3, 4] oxadiazolo [3, 2-d] …
oxadiazole,[1, 2, 4] triazolo [3, 4-b][1, 3, 4] oxadiazole, and [1, 3, 4] oxadiazolo [3, 2-d] …
Predicting the performance and stability parameters of energetic materials (EMs) using a machine learning-based q-RASPR approach
SK Pandey, K Roy - Energy Advances, 2024 - pubs.rsc.org
The performance and stability are the two major areas of concern related to energetic
materials (EMs). Balancing both the performance and stability simultaneously can result in …
materials (EMs). Balancing both the performance and stability simultaneously can result in …
Nitrogen-rich compounds: s-triazine and tri-s-triazine derivatives as high energy materials
M Hanumantha Rao, VD Ghule… - Journal of Chemical …, 2021 - Springer
This article describes the syntheses, characterization, and energetic properties of 4, 6-
diazido-N, N-dimethyl-1, 3, 5-triazin-2-amine and 2, 4, 6-tris (5-(3, 5-dinitrophenyl)-1H …
diazido-N, N-dimethyl-1, 3, 5-triazin-2-amine and 2, 4, 6-tris (5-(3, 5-dinitrophenyl)-1H …
A green and facile approach for synthesis of nitro heteroaromatics in water
XX Zhao, JC Zhang, SH Li, QP Yang… - … Process Research & …, 2014 - ACS Publications
A convenient and green method for the oxidation of nitrogen-rich heterocyclic amines to nitro-
substituted heteroaromatics using potassium peroxymonosulfate (2KHSO5· KHSO4· K2SO4 …
substituted heteroaromatics using potassium peroxymonosulfate (2KHSO5· KHSO4· K2SO4 …
Quantum-chemical design of tetrazolo [1, 5-b][1, 2, 4, 5] tetrazine based nitrogen-rich energetic materials
The molecular structures of azole substituted tetrazolo [1, 5-b][1, 2, 4, 5] tetrazine (AsTT)
derivatives were designed and fully optimized at the B3PW91/6-31G (d, p) level of theory …
derivatives were designed and fully optimized at the B3PW91/6-31G (d, p) level of theory …
Computational study of energetic nitrogen-rich derivatives of 1, 4-bis (1-azo-2, 4-dinitrobenzene)-iminotetrazole
Q Wu, Y Pan, W Zhu, H Xiao - Journal of molecular modeling, 2013 - Springer
The heats of formation (HOFs), electronic structure, energetic properties, and thermal
stabilities for a series of 1, 4-bis (1-azo-2, 4-dinitrobenzene)-iminotetrazole derivatives with …
stabilities for a series of 1, 4-bis (1-azo-2, 4-dinitrobenzene)-iminotetrazole derivatives with …
Assessment of density prediction methods based on molecular surface electrostatic potential
A Nirwan, A Devi, VD Ghule - Journal of Molecular Modeling, 2018 - Springer
We compared the effectiveness of different molecular surface electrostatic potential (MESP)-
based methods for calculating the density of CHNO explosives. Densities computed for 221 …
based methods for calculating the density of CHNO explosives. Densities computed for 221 …
Theoretical design of energetic nitrogen-rich derivatives of 1, 7-diamino-1, 7-dinitrimino-2, 4, 6-trinitro-2, 4, 6-triazaheptane
Q Wu, W Zhu, H Xiao - Journal of molecular modeling, 2013 - Springer
The heats of formation (HOFs), energetic properties, and thermal stability of a series of 1, 7-
diamino-1, 7-dinitrimino-2, 4, 6-trinitro-2, 4, 6-triazaheptane derivatives with different …
diamino-1, 7-dinitrimino-2, 4, 6-trinitro-2, 4, 6-triazaheptane derivatives with different …