scholarly journals Quantum Chemical Computational Studies of Nitrogen Rich Energetic Organic Crystalline Salt: 2,4-Diamino-6-methyl-1,3,5-triazinium Trifluroacetate

2020 ◽  
Vol 32 (10) ◽  
pp. 2660-2670
Author(s):  
K. Ayisha Begam ◽  
N. Kanagathara ◽  
R. Bhavani ◽  
V. Natarajan ◽  
B. Thirumalaiselvam ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Molecular Electrostatic Potential ◽  
Theoretical Calculations ◽  
Three Dimensional ◽  
Frontier Molecular Orbital ◽  
Natural Bonding Orbital ◽  
Crystalline Salt ◽  
Vibrational Studies ◽  
Theoretical Results ◽  
Orbital Analysis

An organic crystalline salt 2,4-diamino-6-methyl-1,3,5-triazinium trifluroacetate (DMTFA) has been imposed for experimental and theoretical investigation. Gaussian 09 program has been used to compute the quantum chemical theoretical calculations. DFT/B3LYP-6-311++G(d,p) approach is adapted to optimize the structure. Structural and vibrational studies have been carried out by this approach followed by the correlation of experimental and theoretical results. Natural bonding orbital analysis, molecular electrostatic potential and frontier molecular orbital investigations substantiates the charge transfer besides the presence of strong inter and intra molecular interactions. Apart from the three dimensional Hirshfeld surface analysis and two dimensional fingerprint maps provides profund vision about the intermolecular interactions between the molecules.

scholarly journals Optimized Geometry, Charge Distributions, Frontier Molecular Orbital Analysis and NLO Efficiency of BIS (4-Methoxyanilinium) Adipate by Quantum Chemical Calculations

2019 ◽  
Vol 9 (1S3) ◽  
pp. 329-340
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Molecular Geometry ◽  
Basis Sets ◽  
Frontier Molecular Orbital ◽  
Mulliken Charge ◽  
Quantum Chemical Analysis ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis ◽  
Good Agreement

In this work, optimized molecular geometry, vibrational and electronic properties of Bis(4-methoxylanilinium) adipate (4MAA) was obtained by Quantum chemical analysis using 6-311++G(d,p) basis sets. The experimental and computation vibrational spectra have been discussed. Experimental spectra of the 4MAA were recorded in the region 4000–400 cm-1 . The experimental and computational assignments were found to be in good agreement. FMO energies showed that charge transfer had occurred within the molecule. Mulliken charge distribution of the present compound was studied systematically. Furthermore, the hyperpolarizability calculations were analyzed.

DFT QUANTUM CHEMICAL STUDIES ON 1-[N-(2-PYRİDYL) AMİNOMETHYLİDENE]-2(1H)-NAPHTALENONE

2012 ◽  
Vol 11 (04) ◽  
pp. 745-762 ◽  
Author(s):  
MEHMET TOY ◽  
HASAN TANAK
Keyword(s):  
Title Compound ◽  
Quantum Chemical ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Formation Enthalpy ◽  
Polarizable Continuum Model ◽  
Second Order ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Statistical Thermodynamic

Quantum chemical calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed using the density functional (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the title compound 1-[N-(2-pyridyl)aminomethylidene}-2(1H)-Naphtalenone. The energetic behavior of the title compound in solvent media has been examined by applying the Onsager and the polarizable continuum model. To investigate second order nonlinear optical properties of the title compound, the electric dipole μ, the polarizability α and the first hyperpolarizability β were computed using the density functional B3LYP and CAM-B3LYP methods with the 6-311++G(d,p) basis set. According to our calculations, the title compound exhibits nonzero β value revealing second order NLO behavior. The changes of thermodynamic properties for the formation of the title compound with the temperature ranging from 200 K to 500 K have been obtained using the statistical thermodynamic method. The relationship between formation enthalpy and entropy changes has been investigated with the entropy–enthalpy compensation. Besides, natural bond orbital and frontier molecular orbital analysis of the title compound were investigated by theoretical calculations.

scholarly journals Structural and Vibrational Spectroscopic Elucidation of Nitrogen Rich Energetic Salt: 2,4-Diamino-6-methyl-1,3,5-triazinium Levulinate Dihydrate

2021 ◽  
Vol 33 (8) ◽  
pp. 1891-1904
Author(s):  
K. Ayisha Begam ◽  
N. Kanagathara ◽  
V. Ragavendran ◽  
R. Gowri Shankar Rao ◽  
M.K. Marchewka
Keyword(s):  
Crystal Packing ◽  
Structural Parameters ◽  
Intermolecular Hydrogen Bond ◽  
Three Dimensional ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Monoclinic System ◽  
The Stability ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

A novel nitrogen rich energetic salt 2,4-diamino-6-methyl-1,3,5-triazinium levulinate dihydrate (DMTLDH) has been grown by slow evaporation method at room temperature. The grown synthesized salt crystallizes in the centrosymmetric space group P21/n of monoclinic system. The intermolecular hydrogen bond N–H···N, N–H···O, C–H···O, O–H···O type interactions stabilizes the structure and leads to three dimensional network. In addition to that the crystal structure also possesses C–O···Cg interactions. Also, quantum chemical computational studies using DFT-B3LYP/6-311++G(d,p) and PBEPBE/6-31G(d,p) basis set is used to analyze the structural parameters and vibrational frequencies of grown crystal. Frontier molecular orbital analysis describes the charge transfer within the molecule and also other electronics parameters were calculated. The natural bonding orbital analysis has also been performed to study the stability of the molecule. Further, the crystal packing behaviour of DMTLDH was studied quantitatively with the aid of Hirshfeld surface analysis.

scholarly journals Selective Arylation of 2-Bromo-4-chlorophenyl-2-bromobutanoate via a Pd-Catalyzed Suzuki Cross-Coupling Reaction and Its Electronic and Non-Linear Optical (NLO) Properties via DFT Studies

Molecules ◽  
2020 ◽  
Vol 25 (15) ◽  
pp. 3521
Author(s):  
Usman Nazeer ◽  
Nasir Rasool ◽  
Aqsa Mujahid ◽  
Asim Mansha ◽  
Muhammad Zubair ◽  
...  
Keyword(s):  
Molecular Electrostatic Potential ◽  
Coupling Reaction ◽  
Cross Coupling ◽  
Frontier Molecular Orbital ◽  
Cross Coupling Reaction ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

In the present study, 2-bromo-4-chlorophenyl-2-bromobutanoate (3) was synthesized via the reaction of 2-bromo-4-chlorophenol with 2-bromobutanoyl bromide in the presence of pyridine. A variety of 2-bromo-4-chlorophenyl-2-bromobutanoate derivatives (5a–f) were synthesized with moderate to good yields via a Pd-catalyzed Suzuki cross-coupling reaction. To find out the reactivity and electronic properties of the compounds, Frontier molecular orbital analysis, non-linear optical properties, and molecular electrostatic potential studies were performed.

ANALYSIS OF THE GENERAL EQUATIONS OF THE TRANSVERSE VIBRATION OF A PIECEWISE UNIFORM VISCOELASTIC PLATE

2020 ◽  
Vol 7 (3) ◽  
pp. 52-56
Author(s):  
MMATMATISA JALILOV ◽  
◽  
RUSTAM RAKHIMOV ◽  
Keyword(s):  
Cross Section ◽  
Transverse Vibration ◽  
Three Dimensional ◽  
Viscoelastic Plate ◽  
Constant Thickness ◽  
Regional Problem ◽  
Rigid Contact ◽  
Under Construction ◽  
Derivatives Of ◽  
Theoretical Results

This article discusses the analysis of the general equations of the transverse vibration of a piecewise homogeneous viscoelastic plate obtained in the “Oscillation of inlayer plates of constant thickness” [1]. In the present work on the basis of a mathematical method, the approached theory of fluctuation of the two-layer plates, based on plate consideration as three dimensional body, on exact statement of a three dimensional mathematical regional problem of fluctuation is stood at the external efforts causing cross-section fluctuations. The general equations of fluctuations of piecewise homogeneous viscoelastic plates of the constant thickness, described in work [1], are difficult on structure and contain derivatives of any order on coordinates x, y and time t and consequently are not suitable for the decision of applied problems and carrying out of engineering calculations. For the decision of applied problems instead of the general equations it is expedient to use confidants who include this or that final order on derivatives. The classical equations of cross-section fluctuation of a plate contain derivatives not above 4th order, and for piecewise homogeneous or two-layer plates the elementary approached equation of fluctuation is the equation of the sixth order. On the basis of the analytical decision of a problem the general and approached decisions of a problem are under construction, are deduced the equation of fluctuation of piecewise homogeneous two-layer plates taking into account rigid contact on border between layers, and also taking into account mechanical and rheological properties of a material of a plate. The received theoretical results for the decision of dynamic problems of cross-section fluctuation of piecewise homogeneous two-layer plates of a constant thickness taking into account viscous properties of their material allow to count more precisely the is intense-deformed status of plates at non-stationary external loadings.

MANUFACTURE INVESTIGATION OF CARTRIDGE WITH BOTTOM-MOST PART FLANGE BY DIRECT EXTRUSION WITH COUNTERPUNCH. REPORT 18. EXPERIMENTAL CHECK OF THEORETICAL RESULTS FOR DIFFERENT HOLLOW RADIUSES AND BOTTOM-MOST PART THICKNESSES

2020 ◽  
Vol 0 (9) ◽  
pp. 16-23
Author(s):  
A. L. Vorontsov ◽  
◽  
I. A. Nikiforov ◽  
Keyword(s):  
Strain Hardening ◽  
Theoretical Calculations ◽  
High Accuracy ◽  
Geometric Parameters ◽  
Strength Characteristics ◽  
Experimental Check ◽  
Hardening Material ◽  
Direct Extrusion ◽  
Theoretical Results

The results of an experimental check of the obtained theoretical formulae allowing us to determine the most important parameters of extrusion cartridges with a counterpunch for different hollow radiuses and bottom-most part thicknesses are presented. Characteristics of used tools, geometric parameters of extrusion experiments, strength characteristics of deformed materials and lubricants are described in detail. Both strain-hardening material and strain-unhardening material were studied. Methodology of the theoretical calculations is demonstrated in detail. High accuracy of the obtained design formulae was confirmed.

scholarly journals IV. On the dynamical theory of incompressible viscous fluids and the determination of the criterion

1895 ◽  
Vol 186 ◽  
pp. 123-164 ◽  
Keyword(s):  
Singular Solution ◽  
Physical State ◽  
Theoretical Calculations ◽  
Equations Of Motion ◽  
Dynamical Theory ◽  
Viscous Fluids ◽  
Linear Functions ◽  
Incompressible Viscous Fluids ◽  
Theoretical Results

1. The equations of motion of viscous fluid (obtained by grafting on certain terms to the abstract equations of the Eulerian form so as to adapt these equations to the case of fluids subject to stresses depending in some hypothetical manner on the rates of distortion, which equations Navier seems to have first introduced in 1822, and which were much studied by Cauchy and Poisson) were finally shown by St. Venant and Sir Gabriel Stokes, in 1845, to involve no other assumption than that the stresses, other than that of pressure uniform in all directions, are linear functions of the rates of distortion, with a co-efficient depending on the physical state of the fluid. By obtaining a singular solution of these equations as applied to the case of pendulums in steady periodic motion, Sir G. Stokes was able to compare the theoretical results with the numerous experiments that had been recorded, with the result that the theoretical calculations agreed so closely with the experimental determinations as seemingly to prove the truth of the assumption involved. This was also the result of comparing the flow of water through uniform tubes with the flow calculated from a singular solution of the equations so long as the tubes were small and the velocities slow. On the other hand, these results, both theoretical and practical, were directly at variance with common experience as to the resistance encountered by larger bodies moving with higher velocities through water, or by water moving with greater velocities through larger tubes. This discrepancy Sir G. Stokes considered as probably resulting from eddies which rendered the actual motion other than that to which the singular solution referred and not as disproving the assumption.

Application of the Mechanical Impedance of Body Arm Movement Based on the Virtual Tennis System

2013 ◽  
Vol 791-793 ◽  
pp. 1436-1440
Author(s):  
Ling Hang Yang
Keyword(s):  
Virtual Reality ◽  
Three Dimensional ◽  
Arm Movement ◽  
Mechanical Impedance ◽  
Simulation Software ◽  
Computer Hardware ◽  
Calculation Results ◽  
Virtual System ◽  
Dimensional Simulation ◽  
Theoretical Results

With the development of computer hardware and software technology, virtual reality technology of computer has been widely used in various fields. Virtual teaching process is one of the main applications of virtual reality computer technology. Tennis is one of the most common sports. Tennis process mainly includes the process of catching a ball, serving a ball and hitting a ball. Virtual process of tennis system must establish an accurate numerical simulation model to calculate the mechanical impedance during the arm movement of human. According to this, it builds a model of the mechanical impedance of human arm in tennis virtual system using three-dimensional simulation software in this paper and gets the curve of mechanical impedance through the simulation. Finally, the article compares calculation results with the theoretical results and concludes that the theoretical results and simulation results are basically consistent which provide a theoretical reference for the design of the development of virtual system for the human.

The optoelectronic properties of π-conjugated organic molecules based on terphenyl and pyrrole for BHJ solar cells: DFT / TD-DFT theoretical study

2021 ◽  
Vol 10 (4) ◽  
pp. 489-502 ◽  
Author(s):  
M. Raftani ◽  
T. Abram ◽  
W. Loued ◽  
R. Kacimi ◽  
A. Azaid ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Chemical Reactivity ◽  
Optoelectronic Properties ◽  
Oscillator Strengths ◽  
Frontier Molecular Orbital ◽  
Bandgap Energy ◽  
Quantum Chemical Method ◽  
Td Dft

In the present paper, four π-conjugated materials, based on terphenyl and pyrrole, with A–D–A structure have been theoretically studied to propose new organic compounds to be used in the organic solar cell field. Moreover, the geometrical and optoelectronic properties of the designed molecules M1, M2, M3 and M4 have been computed after optimization in their fundamental states, using the quantum chemical method DFT / B3LYP/ 6−311G (d, p). Different parameters including HOMO and LUMO energy levels, bandgap energy, frontier molecular orbital (FMO), chemical reactivity indices, the density of states (DOS), Voc, electrostatic potential (ESP), and thermodynamic parameters at several temperatures in the range of 0-500 K have been determined. The absorption properties including the transition energy, the wavelengths (λmax), the excitation vertical energy, and the corresponding oscillator strengths of these molecules have been studied using the quantum chemical method TD−DFT / CAM–B3LYP / 6–311G (d, p). The obtained results of our studied compounds show that M3 (with 2H, 2'H-1, 1'-biisoindole moiety) as a donor group has special optoelectronic, absorption, and good photovoltaic characteristics. Thus, they can be utilized as an electron-donating in organic solar cells BHJ type.

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