Quantum Chemical Investigation and Detonation Characterization of DNAZ·HCl

2014 ◽  
Vol 997 ◽  
pp. 77-80
Author(s):  
Biao Yan ◽  
Hong Yu Zhou
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
High Energy ◽  
Detonation Pressure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Equivalent Equation ◽  
Molecular Reactivity ◽  
Density Results

3,3-Dinitroazetidinium hydrochloride (DNAZ·HCl) is a novel insensitive high energy explosive. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequencies. The detonation velocity (D) and detonation pressure (P) of DNAZ·HCl were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of DNAZ·HCl is the loss of NO2from C2 and Cl is the point of molecular reactivity.DandPare 6881.40 m·s-1and 20.85GPa, respectively.

Density Functional Theory Investigation and Detonation Characterization of DNPDNAZ

2014 ◽  
Vol 997 ◽  
pp. 264-267
Author(s):  
Hong Ya Li ◽  
Tian Tian Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Method ◽  
Detonation Pressure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Equivalent Equation ◽  
Molecular Reactivity ◽  
Density Results

N-2’,4’-dinitrophenyl-3,3-dinitroazetidine (DNPDNAZ) is an important derivative of 3,3-dinitroazetidine (DNAZ). The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequencies. The detonation velocity (D) and detonation pressure (P) of DNPDNAZ were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of DNPDNAZ is the loss of NO2from C2 and N1 is the point of molecular reactivity,DandPare 7364.42 m·s-1and 23.75 GPa, respectively.

Comparative Study of Stability and Detonation Characterization of AMF and ACF

2014 ◽  
Vol 997 ◽  
pp. 97-100
Author(s):  
Biao Yan ◽  
Hong Yu Zhou
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Equivalent Equation ◽  
Molecular Reactivity ◽  
Homo And Lumo ◽  
Experimental Density ◽  
Density Results

3-Amino-4-aminoximidofurazan (AMF) and 3-Amino-4-cyanofurazan (ACF) are important precursor of synthesizing new furazanon (furoxano) energetic compounds. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequency of AMF and ACF. The detonation velocity (D) and pressure (P) of the two compounds were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of AMF and ACF is the loss of NH2 from C2, N3 is the point of molecular reactivity of AMF and ACF, the changed in group have little effect on HOMO and LUMO. AMF has better thermal stability than ACF, but the detonation performance of ACF is finer than AMF.

Theoretical Chemical Investigation and Detonation Characterization of AAOF and ACOF

2014 ◽  
Vol 997 ◽  
pp. 85-88
Author(s):  
Biao Yan ◽  
Hong Yu Zhou
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Energetic Compounds ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Equivalent Equation ◽  
Experimental Density ◽  
Amsterdam Density Functional ◽  
Density Results

3-Amino-4-aminoximidofurazan (AAOF) and 3-Amino-4-chloroximidofurazan (ACOF) are important precursor of synthesizing new furazanon (furoxano) energetic compounds. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequency of AAOF and ACOF. The detonation velocity (D) and pressure (P) of the two compounds were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of AAOF and ACOF is the loss of OH from N4, the changed in group have some effect on HOMO, but this have little effect on HOMO, AAOF has better thermal stability and detonation performance than ACOF.

Detonation Characterization and Density Functional Theory Investigation of BDNAZ

2014 ◽  
Vol 997 ◽  
pp. 81-84 ◽  
Author(s):  
Biao Yan ◽  
Hong Yu Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Method ◽  
High Energy ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Equivalent Equation ◽  
Molecular Reactivity ◽  
Experimental Density ◽  
Amsterdam Density Functional

N-benzoyl-3,3-dinitroazetidine (BDNAZ) is a insensitive high energy explosive. The detonation velocity (D) and pressure (P) of BDNAZ were estimated using the nitrogen equivalent equation according to the experimental density. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequencies. Results showed thatDandPare 5568.08 m·s-1and 12.34 GPa, respectively, the initial decomposition step of BDNAZ is the loss of NO2from C2 and O5 is the point of molecular reactivity,

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

scholarly journals Vibrational Study and Force Field of the Citric Acid Dimer Based on the SQM Methodology

2011 ◽  
Vol 2011 ◽  
pp. 1-10 ◽  
Author(s):  
Laura Cecilia Bichara ◽  
Hernán Enrique Lanús ◽  
Evelina Gloria Ferrer ◽  
Mónica Beatriz Gramajo ◽  
Silvia Antonia Brandán
Keyword(s):  
Citric Acid ◽  
Force Field ◽  
Density Functional ◽  
Solid Phase ◽  
Dft Method ◽  
Electronic Charge ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Atoms In Molecules Theory ◽  
Best Fit

We have carried out a structural and vibrational theoretical study for the citric acid dimer. The Density Functional Theory (DFT) method with the B3LYP/6-31G∗ and B3LYP/6-311++ methods have been used to study its structure and vibrational properties. Then, in order to get a good assignment of the IR and Raman spectra in solid phase of dimer, the best fit possible between the calculated and recorded frequencies was carry out and the force fields were scaled using the Scaled Quantum Mechanic Force Field (SQMFF) methodology. An assignment of the observed spectral features is proposed. A band of medium intensity at 1242  together with a group of weak bands, previously not assigned to the monomer, was in this case assigned to the dimer. Furthermore, the analysis of the Natural Bond Orbitals (NBOs) and the topological properties of electronic charge density by employing Bader's Atoms in Molecules theory (AIM) for the dimer were carried out to study the charge transference interactions of the compound.

scholarly journals Chloroquine drug and Graphene complex for treatment of COVID-19

2020 ◽  
Author(s):  
Saeedeh Mohammadi ◽  
Mohammad Esmailpour ◽  
Mina Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Dft Method ◽  
Complex State ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electrical Properties ◽  
Suitable Structure ◽  
Drug Complex

Abstract This paper is a new step in helping the treatment of coronavirus by improving the performance of chloroquine drug. For this purpose, we propose a complex of chloroquine drug with graphene nanoribbon (GNR) scheme. We compute the structural and electrical properties and absorption of chloroquine (C18H26ClN3) and GNR complex using the density functional theory (DFT) method. By creating a drug and GNR complex, the density of states of electrons increases and the energy gap decreases compared to the chloroquine. Also, using absorption calculations and spectrums such as infrared and UV-Vis spectra, we showed that GNR is a suitable structure for creating chloroquine drug complex. Our results show that the dipole moment, global softness and electrophilicity for the drug complex increases compared to the non-complex state. Our calculations can be useful for increasing performance and reducing the side effects of chloroquine, and thus can be effective in treating coronavirus.

scholarly journals Theoretical Investigation of Energetic Salts with Pentazolate Anion

Molecules ◽  
2020 ◽  
Vol 25 (8) ◽  
pp. 1783
Author(s):  
Hao-Ran Wang ◽  
Chong Zhang ◽  
Bing-Cheng Hu ◽  
Xue-Hai Ju
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Calculated Density ◽  
The Density Functional Theory ◽  
Energetic Salts ◽  
Vertical Electron Affinity ◽  
The Difference ◽  
Nitrogen Contents ◽  
Experimental Density

Energetic salts based on pentazolate anion (cyclo-N5−) have attracted much attention due to their high nitrogen contents. However, it is an enormous challenge to efficiently screen out an appropriate cation that can match well with cyclo-N5−. The vertical electron affinity (VEA) of the cations and vertical ionization potential (VIP) of the anions for 135 energetic salts and some cyclo-N5− salts were calculated by the density functional theory (DFT). The magnitudes of VEA and VIP, and their matchability were analyzed. The results based on the calculations at the B3LYP/6-311++G(d,p) and B3LYP/aug-cc-pVTZ levels indicate that there is an excellent compatibility between cyclo-N5− and cation when the difference between the VEA of cation and the VIP of cyclo-N5− anion is −2.8 to −1.0 eV. The densities of the salts were predicted by the DFT method. Relationship between the calculated density and the experimental density was established as ρExpt = 1.111ρcal − 0.06067 with a correlation coefficient of 0.905. This regression equation could be in turn used to calibrate the calculated density of the cyclo-N5− energetic salts accurately. This work provides a favorable way to explore the energetic salts with excellent performance based on cyclo-N5−.

Density functional theory (DFT) calculations on the structures and stabilities of [CnO2n+1]2– and [CnO2n+1]X2 polycarbonates containing chainlike (CO2)n units (n = 2–6; X = H or Li)

2011 ◽  
Vol 89 (6) ◽  
pp. 671-687 ◽  
Author(s):  
Pablo J. Bruna ◽  
Friedrich Grein ◽  
Jack Passmore
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ion Pairs ◽  
Dicarboxylic Acids ◽  
Polarizable Continuum Model ◽  
Weakly Bound ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Weakly Bound Complexes

The structures and stabilities of chainlike (CO2)n (n = 2–6) polycarbonates, where adjacent C atoms are linked by C–O–C bonds, were investigated at the density functional theory (DFT) level (B3PW91/6–311G(2d,p)), including dicarboxylic dianions, [CnO2n+1]2–, and the corresponding acids, [CnO2n+1]H2, and Li salts, [CnO2n+1]Li2. At equilibrium, the most stable systems have Cs, C2, or C2v symmetries. In the gas phase, these dianions are generally metastable with respect to spontaneous ejection of one electron, yet in the presence of counterions they become stabilized, for example, as [CnO2n+1]2–(Li+)2 ion pairs. [CnO2n+1]2– linkages are also stabilized as dicarboxylic acids, [CnO2n+1]H2; we find the latter to have equilibrium conformations of higher symmetry than previously reported in the literature. To the best of our knowledge, none of the [CnO2n+1]X2 (X = Li or H) compounds with n ≥ 2 have been reported in the experimental literature (albeit, the alkyl esters C2O5R2 and C3O7R2 are commercially available). All CO bonds in C2O5X2 to C6O13X2 have single- to double-bond character (≈140–118 pm), indicating that the [CnO2n+1] moieties are held together by strong chemical forces (in contrast to the weakly bound complexes (CO2)n and (CO2)n–, n > 1). Vibrational frequencies were calculated to ensure all conformations were true minima. The IR and Raman intensities show that the high intensity C=O stretching modes (1750 ± 100 cm–1) will help in the spectral characterization of these compounds. Solvation calculations using the polarizable continuum model (PCM) find that C2O52– can be formed via CO32– + CO2 as well as CO3–[Formula: see text], each reaction having ΔG298 < 0 in practically all solvents. This result confirms the experimentally observed large solubility of CO2(g) in molten carbonates, CO3M2 (M = Li, Na, or K). In contrast, starting with n = 2, the reactions [CnO2n+1]2– + CO2 do not proceed spontaneously in any solvent (ΔG298 > 0).

Study on Electronic Structure of GaN under Pressure

2014 ◽  
Vol 900 ◽  
pp. 217-221
Author(s):  
Xing Xiang Ruan ◽  
Xian Hui Zhong ◽  
Fu Chun Zhang ◽  
Wei Hu Zhang
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Energy Gap ◽  
Potential Method ◽  
High Energy ◽  
Functional Theory ◽  
Conduction Bands ◽  
The Density Functional Theory ◽  
The Relationship ◽  
Pseudo Potential

A detailed theoretical study of electronic structure and optical properties of GaN under pressure was performed by the first-principles calculations of plane wave ultra-soft pseudo-potential method based on the density functional theory (DFT). The results indicate that Ga-N bond length becomes shorter and the valence bonds shift towards the low energy while the conduction bands towards high energy, the band gap becomes wider with the pressure increasing, and theoretical studies explained the relationship between the band edges, energy gap of GaN and pressure. In addition, the peak in band was cracked slightly, and the Ga 3d-N 2p hybridization was enhanced.

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