A comparative theoretical study of heterocycle-functionalized tetrazolate- and tetrazolate-1-oxide-based dianionic salts

2013 ◽  
Vol 91 (12) ◽  
pp. 1233-1242 ◽  
Author(s):  
Fang Xiang ◽  
Qiong Wu ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Heat Of Formation ◽  
Impact Sensitivity ◽  
Detonation Performance ◽  
Functional Theory ◽  
Energetic Performance ◽  
Thermodynamics Of Formation ◽  
Better Than

Density functional theory and volume-based thermodynamics calculations have been performed to study the crystal densities, heats of formation, energetic properties, thermodynamics of formation, and impact sensitivity for a series of heterocycle-functionalized tetrazolate- and tetrazolate1-oxide-based dianionic salts. The results show that the hydroxylammonium cation is better than the tetrazolium cation for increasing the densities and detonation performance of the tetrazolate dianionic salts. The salts containing series B (tetrazolate-1-oxide) have larger densities and detonation performance than corresponding ones containing series A (tetrazolate) with the same cation. Incorporating a zwitterionic N-oxide into the nitrogen system is helpful for increasing its density and detonation performance for each salt series, but it is not favorable for improving its heat of formation. The salt including the tetrazine-dioxide conjugated with two tetrazolide exhibits the best energetic performance. The salts containing the tetrazolium cation could be possibly synthesized by the proposed reactions. Some of the salts with the cation hydroxylammonium show lower impact sensitivity than RDX or HMX.

Theoretical study of energetic carbon-oxidized triazole and tetrazole derivatives

2015 ◽  
Vol 93 (3) ◽  
pp. 368-374 ◽  
Author(s):  
Guolin Xiong ◽  
Zhichao Liu ◽  
Qiong Wu ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Theoretical Study ◽  
Molecular Design ◽  
High Energy ◽  
Heat Of Formation ◽  
Detonation Performance ◽  
Detonation Properties ◽  
Functional Theory ◽  
Tetrazole Derivatives

We investigated the heat of formation, density, thermal stability, and detonation properties of a series of carbon-oxidized triazole and tetrazole derivatives substituted by –NH2 and –NO2 groups using density functional theory. It is found that their properties are associated with the numbers of substituents and substitution positions in the parent ring. The results show that the –NO2 group is an effective structural unit for enhancing their detonation performance. It also indicates that the substitution positions play a very important role in increasing the heat of formation values of the derivatives. An analysis of impact sensitivity (h50) indicates that incorporating the –NH2 groups into the parent ring increases their thermal stability. Considering the detonation performance and thermal stability, seven of the designed compounds may be regarded as potential high-energy compounds. These results provide basic information for the molecular design of novel high-energy compounds.

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

2021 ◽  
Vol 23 (37) ◽  
pp. 21078-21086
Author(s):  
Tomomi Shimazaki ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Molecules ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

A Theoretical Study of H2S Toxic Gas Adsorption on Pristine and Doped Monolayer (AlN)21 Using Density Functional Theory

2020 ◽  
Vol 12 (02) ◽  
pp. 99-111
Author(s):  
Jamal A. Shlaka ◽  
◽  
Abbas H. Abo Nasria
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Aluminium Nitride ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Gas Molecules ◽  
Toxic Gas ◽  
Center Ring

Been studying the interactions between graphene - like aluminium nitride P(AlN)21 nano ribbons doped and defect (AlN)21Sheet, Molecules and small toxic gas molecules ( H2S), were built for two different adsorption sites on graphene like aluminium nitride P(AlN)21. this was done by employing B3LYP density functional theory (DFT) with 6-31G*(d,p) using Gaussian 09 program, Gaussian viw5.0 package of programs and Nanotube Modeller program 2018. the adsorptions of H2S on P(AlN)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C)atoms-doped P(AL-N)19 (on atom) with (Ead) (-0.468eV),(-0.473 eV), (-0.457 eV), (-0.4478 eV) and (-0.454 eV), respectively, (Ead) of H2S on the center ring of the P(AL-N)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C,B)atoms-doped P(AL-N)19 sheet are (-0.280 eV),(-0.465 eV), (-0.405 eV), (-0.468 eV) and -0.282 eV), respectively, are weak physisorption . However, the adsorptions of H2S, on the ((AlN)20 -B and D- (AlN)19 -B), (on atom N and center ring the sheet) are a strong chemisorption because of the (Ead) larger than -0.5 eV, due to the strong interaction, the ((AlN)20-B and D-(AlN)19-B), could catalyst or activate, through the results that we obtained, which are the improvement of the sheet P(AlN)21 by doping and per forming a defect in, it that can be used to design sensors. DOI: http://dx.doi.org/10.31257/2018/JKP/2020/120210

scholarly journals Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

2020 ◽  
Vol 22 (14) ◽  
pp. 7577-7585 ◽  
Author(s):  
Florian R. Rehak ◽  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Metal Organic Frameworks ◽  
Many Body ◽  
Functional Theory ◽  
Metal Organic ◽  
The Many ◽  
Acidic Zeolites ◽  
Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

Meso-alkynyl corroles and their cobalt(III), manganese(III) and gallium(III) complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 737-749
Author(s):  
Michael Haas ◽  
Sabrina Gonglach ◽  
Wolfgang Schöfberger
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Lumo Energy ◽  
Functional Theory ◽  
Energy Gaps ◽  
Peak Broadening ◽  
Homo And Lumo ◽  
Homo Lumo

We report routes towards synthesis of novel [Formula: see text]-conjugated freebase cobalt, copper, gallium and manganese meso-alkynylcorroles. UV-vis spectra show that extensive peak broadening, red shifts, and changes in the oscillator strength of absorptions increase with the extension of [Formula: see text]-conjugation. Using density functional theory (DFT), we have carried out a first theoretical study of the electronic structure of these metallocorroles. Decreased energy gaps of about 0.3–0.4 eV between the HOMO and LUMO orbitals compared to the corresponding copper, gallium and manganese meso-5,10,15 triphenylcorrole are observed. In all cases, the HOMO energies are nearly unperturbed as the [Formula: see text]-conjugation is expanded. The contraction of the HOMO–LUMO energy gaps is attributed to the lowered LUMO energies.

scholarly journals Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

Catalysts ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 197
Author(s):  
Si-Mei Fu ◽  
Yue Zhao ◽  
Jiang-Tao Liu ◽  
Wen-Sheng Liang ◽  
Gang-Sen Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Valence State ◽  
Energy Barrier ◽  
Density Functional ◽  
Model Compound ◽  
Theoretical Study ◽  
Cobalt Oxides ◽  
State Change ◽  
Pyrolysis Process ◽  
Functional Theory

Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds (Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the catalyst for pyrolysis process is investigated using density functional theory (DFT). DFT results shows that the highest energy barrier of C6H5COOH pyrolysis is in the following order: Ea(CoO) <Ea(Co3O4) <Ea(no catalyst) <Ea(Co). In general, Co3O4 catalyst accelerates C6H5COOH pyrolysis. Then, the catalytic activity further increases when Co3O4 is reduced to CoO. Finally, Co shows no activity for C6H5COOH pyrolysis due to the reduction of CoO to metallic Co.

Theoretical study of gas and solvent phase stability and molecular adsorption of noncanonical guanine bases on graphene

2017 ◽  
Vol 19 (25) ◽  
pp. 16819-16830 ◽  
Author(s):  
Nabanita Saikia ◽  
Shashi P. Karna ◽  
Ravindra Pandey
Keyword(s):  
Density Functional Theory ◽  
Phase Stability ◽  
Density Functional ◽  
Theoretical Study ◽  
Molecular Adsorption ◽  
Functional Theory ◽  
Solvent Phase

The gas and solvent phase stability of noncanonical (Gua)n nucleobases is investigated in the framework of dispersion-corrected density functional theory (DFT).

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