scholarly journals Effect of Copper on 1,1-Diamino-2,2-dinitroethene - A DFT Treatment

2020 ◽  
pp. 1-17
Author(s):  
Lemi Türker
Keyword(s):  
Copper Atom ◽  
Quantum Chemical ◽  
Density Functional ◽  
Computational Approach ◽  
Basis Set ◽  
Functional Theory ◽  
Electron Population ◽  
Explosive Properties ◽  
Effect Of Copper ◽  
Quantum Chemical Data

Interaction of 1,1-diamino-2,2-dinitroethene which is a well known explosive called FOX-7 and copper atom is investigated computationally in the form of 1:1 composite, at the levels of UB3LYP/6-31++G(d,p) and UB3LYP/LANL2DZ within the restrictions of density functional theory. Some geometrical, spectral and quantum chemical data have been obtained and discussed. The both levels of computational approach yield geometries in accord with each other but LANL2DZ basis set produced unreasonable charges for the atoms of the composite. However, both of the methods indicate that copper atom donates some electron population to the organic component meantime the nitro groups change their conformation by twisting about the C-NO2 bonds. Thus, the push-pull character of the system varies which should affect some of the explosive properties, beside the others.

scholarly journals Destructive Reduction of TEX by Lithium-DFT Treatment

2021 ◽  
pp. 249-260
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Lithium Atom ◽  
Energetic Material ◽  
High Density ◽  
Chemical Data ◽  
Functional Theory ◽  
Plausible Mechanism ◽  
Quantum Chemical Data

Interaction of lithium atom with TEX molecule which is a high density energetic material is considered within the restrictions of density functional theory at the level of UB3LYP/6-31++G(d,p). The results indicate that the lithium atom transfers an electron to TEX causing the rupture of one of C-N bonds of the structure. Some geometrical and quantum chemical data have been collected and discussed. A plausible mechanism has been suggested for the destructive reduction of TEX molecule.

scholarly journals SPECTRAL CHARACTERISTICS OF CONFORMATION ISOMERS OF MESO-OCTAMETHYL-CALIX(4)PYRROLE BASED ON QUANTUM-CHEMICAL CALCULATIONS

2018 ◽  
Vol 59 (5) ◽  
pp. 30
Author(s):  
Oleg V. Surov ◽  
Mikhail A. Krestianinov ◽  
Nugzar Zh. Mamardashvili
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dynamic Equilibrium ◽  
Electronic Absorption Spectra ◽  
Spectral Characteristics ◽  
Structure Optimization ◽  
Basis Set ◽  
Functional Theory

The structure optimization and calculation of electronic absorption spectra of meso-octa-methylcalix(4)pyrrole conformers was performed  by density- functional theory using hybrid B3LYP functional in cc-pVTZ basis set of Gaussian 09 package. Analysis of experimental UV-Vis spectra of solutions of calix(4)pyrrole was carried out in various solvents. The conclusion on the existence of a dynamic equilibrium between conformers in solutions of meso-octamethylcalix(4)pyrrole was made.

scholarly journals Effect of Titanium on FOX-7 - A DFT Treatment

2020 ◽  
pp. 19-34
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Spectral Data ◽  
Quantum Chemical ◽  
Density Functional ◽  
Titanium Atom ◽  
High Energy ◽  
Functional Theory ◽  
Electron Population ◽  
Energy Material ◽  
High Energy Material

FOX-7 is a push-pull type conjugated system which attracts attention as an insensitive high energy material. The present study considers its titanium composite within the restrictions of density functional theory at the levels of B3LYP/LANL2DZ and B3LYP/6-311++G(2df,2p). The results indicate that the titanium atom transfers some electron population to the organic component, thus forces one of the N-O bonds to rupture. Various structural, quantum chemical and UV-VIS spectral data are collected and discussed.

scholarly journals Effect of Selenium on TNAZ Molecule - A DFT Treatment

2021 ◽  
pp. 119-135
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Quantum Chemical ◽  
Density Functional ◽  
High Explosive ◽  
Selenium Atom ◽  
Explosive Material ◽  
Functional Theory ◽  
Present Treatment ◽  
Quantum Chemical Data

The present treatment deals with an unusual composite of TNAZ that is TNAZ+ nSe(n:1,2) within the constraints of density functional theory at the level of UB3LYP/6-31++G(d,p). TNAZ is an insensitive high explosive material. Since, selenium atom in its ground state has two unpaired electrons, the composites are considered in their singlet, triplet and quintet states. Selenium and TNAZ interact at different extents and the systems are electronically stable but TNAZ+2Se (singlet) structurally decomposes by the elongation of one of the geminally substituted nitro groups. Modeling studies indicate that the N-O bond elongation in the composite mentioned occurs only if azetidine ring is present with or without the nitramine bond. For the composites various structural, electronic and quantum chemical data have been harvested and discussed.

scholarly journals Quantum-chemical Ab Initio Calculations on the Donor–Acceptor Complex Pyridine–Borabenzene (C5H5N–BC5H5)

2014 ◽  
Vol 67 (2) ◽  
pp. 266 ◽  
Author(s):  
Mohammed Mbarki ◽  
Marc Oettinghaus ◽  
Gerhard Raabe
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Functional Theory ◽  
Acceptor Complex ◽  
Donor Acceptor ◽  
Dependent Density

The adduct of borabenzene (C5H5B) and pyridine (C5H5N) was studied by means of quantum-chemical ab initio and time-dependent density functional theory calculations at different levels of theory. In the fully optimized structure (MP2/6-311++G**) of the free donor–acceptor complex (C2), the C–B–C angle amounts to 120.6°. The planes of the two aromatic rings enclose a torsion angle of ~40° with a barrier to rotation about the B–N bond of less than 3 kcal mol–1 (1 kcal mol–1 = 4.186 kJ mol–1). The highest computational level applied in this study (complete basis set limit, coupled cluster with single and double excitations (CCSD)) results in an energy associated with the reaction of borabenzene with pyridine of –52.2 kcal mol–1. Natural bond orbital analyses were performed to study the bond between the borabenzene and the pyridine unit of the adduct. The UV-vis spectrum of the adduct was calculated employing time-dependent density functional theory methods and the symmetry-adapted cluster-configuration interaction method. Our calculated electronic excitation spectrum of the pyridine adduct as well as its spectrum of the normal modes qualitatively reproduce the characteristic features of the IR and the UV-vis spectra described by experimentalists and thus allows assignment of the observed absorption bands, which in part agree with those by other authors.

scholarly journals Corrigendum to: Quantum-chemical Ab Initio Calculations on the Donor–Acceptor Complex Pyridine–Borabenzene (C5H5N–BC5H5)

2016 ◽  
Vol 69 (5) ◽  
pp. 583
Author(s):  
M. Mbarki ◽  
M. Oettinghaus ◽  
G. Raabe
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Functional Theory ◽  
Acceptor Complex ◽  
Donor Acceptor ◽  
Dependent Density

The adduct of borabenzene (C5H5B) and pyridine (C5H5N) was studied by means of quantum-chemical ab initio and time-dependent density functional theory calculations at different levels of theory. In the fully optimized structure (MP2/6-311++G**) of the free donor–acceptor complex (C2), the C–B–C angle amounts to 120.6°. The planes of the two aromatic rings enclose a torsion angle of ~40° with a barrier to rotation about the B–N bond of less than 3kcalmol–1 (1kcalmol–1=4.186kJmol–1). The highest computational level applied in this study (complete basis set limit, coupled cluster with single and double excitations (CCSD)) results in an energy associated with the reaction of borabenzene with pyridine of –52.2kcalmol–1. Natural bond orbital analyses were performed to study the bond between the borabenzene and the pyridine unit of the adduct. The UV-vis spectrum of the adduct was calculated employing time-dependent density functional theory methods and the symmetry-adapted cluster-configuration interaction method. Our calculated electronic excitation spectrum of the pyridine adduct as well as its spectrum of the normal modes qualitatively reproduce the characteristic features of the IR and the UV-vis spectra described by experimentalists and thus allows assignment of the observed absorption bands, which in part agree with those by other authors.

Isopropyl Nitrate Structure and Vibrational Spectrum Analysis Using Quantum-Chemical Method

2020 ◽  
Vol 854 ◽  
pp. 158-163
Author(s):  
Raviya M. Shaikhullina
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Method ◽  
Conformational State ◽  
Basis Set ◽  
Dihedral Angles ◽  
Spectral Features ◽  
Quantum Chemical Method ◽  
Functional Theory ◽  
Isopropyl Nitrate

Calculation of molecular structure and related vibrational spectra of the isopropyl nitrate was carried out by means of density functional theory (DFT) by employing the Gaussian 03 mathematical package. The molecular geometries were fully optimized by using the Becke's three-parameter hybrid exchange functional combined with the Lee–Yang–Parr correlation functional (B3LYP) and using the 6-31G(d) basis set. By scanning the dihedral angles around C-O and C-C bonds, two energetically most favorable conformers of isopropyl nitrate - TG, GT forms were found. Calculations of the frequencies and forms of normal oscillations of the obtained forms of isopropyl nitrate are performed. The spectral features of the conformational state of isopropyl nitrate and the spectral effects of the formation of intramolecular H...ONO2 hydrogen bonds have been revealed.

scholarly journals Molecular Structure, Homo-Lumo and Vibrational Analysis Of Ergoline By Density Functional Theory

2021 ◽  
Vol 14 (14) ◽  
pp. 21-30
Author(s):  
Bhawani Datt Joshi ◽  
Ghanshyam Thakur ◽  
Manoj Kumar Chaudhary
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Graphical Representation ◽  
Energy Gap ◽  
Quantum Chemical Study ◽  
Vibrational Analysis ◽  
Basis Set ◽  
Potential Energy Distribution ◽  
Functional Theory

In this work, quantum chemical study on a natural product ergoline has been presented using density functional theory (DFT) employing 6-311++G(d,p) basis set. A complete vibrational assignment has been performed for the theoretical FT-IR and Raman wavenumbers along with the potential energy distribution (PED) with the result of quantum chemical calculations. The structure–activity relationship has been interpreted by mapping electrostatic potential surface (MEP). Graphical representation of frontier molecular orbitals with their energy gap have been analyzed theoretically for both the gaseous and solvent environment employing time dependent density functional theory (TDDFT) employing 6-31G basis set.

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