scholarly journals Xrd, Quantum Chemical, Vibrational, Thermal and Antifungal Activity Analysis on 3-Nitroanilinium Hydrogen Oxalate

2019 ◽  
Vol 9 (1S3) ◽  
pp. 319-323
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Geometrical Parameters ◽  
Vibrational Assignments ◽  
Hartree Fock ◽  
Homo Lumo ◽  
Good Agreement

3-nitroanilinium hydrogen oxalate has been crystallized successfully by solvent evaporation method. Optimized molecular geometrical parameters and the vibrational assignments of 3NAOX has been calculated by using Hartree-Fock (HF) and density functional method (B3LYP) with 6-311++G (d, p) basis set. The computational analysis showed good agreement with the experimental data. The energy and various parameters were obtained by HOMO–LUMO plot. The apparent pharmaceutical/biological activity of the salt confirmed by lower band gap value obtain from the Frontier Molecular Orbital (FMO) analysis. Thermal properties of 3NAOX were analyzed by TGA/DTA. The grown crystals were involved in an antimicrobial activity against certain potentially threatening microbes which shows that grown crystal screened the bacteria.

scholarly journals Structural, Vibrational, Quantum Chemical Calculations, Thermal and Antimicrobial Studies On Nitrate Salt Of 3-Nitroaniline

2021 ◽  
Author(s):  
Thangarasu S ◽  
Siva V ◽  
Asath Bahadur S ◽  
Athimoolam S
Keyword(s):  
Density Functional ◽  
Basis Set ◽  
Experimental Result ◽  
Frontier Molecular Orbital ◽  
Geometrical Parameters ◽  
Functional Theory ◽  
Hartree Fock ◽  
Antimicrobial Studies ◽  
Evaporation Technique ◽  
Homo Lumo

Abstract In this work, 3-nitroanilinium nitrate (3NAN) has been synthesized and crystallized successfully by solution growth combined with solvent evaporation technique. 3NAN molecular structure has been optimized with Density Functional Theory (DFT) using B3LYP function and Hartree-Fock method with a 6-311 + + G(d,p) basis set. The geometrical parameters of the title molecules have been analyzed. The computed vibrational spectra were compared with experimental result which show appreciable agreement. Thermal stability of the crystal was analyzed with TGA/DTA and the melting points of the salt identified at 209 ºC. HOMO-LUMO energy calculations have shown the charge transfer within the molecu le. The possible pharmaceutical/biological activity of the salts confirmed by the Frontier Molecular Orbital (FMO) analysis have lower band gap value. The antimicrobial activity of grown crystals were tested against certain potentially threatening microbes.

scholarly journals Structural, Vibrational, Quantum Chemical Calculations, Thermal and Antimicrobial Studies on Sulphate Salt of 3-Nitroaniline

2020 ◽  
Vol 33 (1) ◽  
pp. 231-239
Author(s):  
S. Thangarasu ◽  
V. Siva ◽  
S. Asath Bahadur ◽  
S. Athimoolam
Keyword(s):  
Density Functional ◽  
Basis Set ◽  
Experimental Result ◽  
Frontier Molecular Orbital ◽  
Geometrical Parameters ◽  
Functional Theory ◽  
Hartree Fock ◽  
Antimicrobial Studies ◽  
Evaporation Technique ◽  
Homo Lumo

In this work, bis(3-nitroanilinium) sulfate (3NASU) has been synthesized and crystallized successfully by solution growth combined with solvent evaporation technique. The studied salt, 3NASU molecular structure has been optimized with density functional theory (DFT) using B3LYP function and Hartree-Fock method with a 6-311++G(d,p) basis set. The geometrical parameters of 3NASU have been analyzed. The computed vibrational spectra were compared with experimental result which show appreciable agreement. Thermal stability of the crystal was analyzed with TGA/DTA and the melting points of the salt identified at 210 ºC. HOMO-LUMO energy calculations have shown the charge transfer within the molecule. The possible pharmaceutical/biological activity of the salts confirmed by the frontier molecular orbital (FMO) analysis have lower band gap value. The antimicrobial activity of grown crystals were tested against certain potentially threatening microbes.

A DENSITY FUNCTIONAL THEORY INVESTIGATION ON THE TAUTOMERS AND CRYSTAL OF 2-DIAZO-4,6-DINITROPHENOL

2004 ◽  
Vol 03 (04) ◽  
pp. 599-607 ◽  
Author(s):  
XUE-HAI JU ◽  
HE-MING XIAO
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Lattice Energy ◽  
Functional Method ◽  
Basis Set ◽  
Functional Theory ◽  
Basis Set Superposition Error ◽  
Conduction Bands ◽  
Valence Bands ◽  
Good Agreement

Density functional method was applied to the study of the highly efficient primary explosive 2-diazo-4,6-dinitrophenol (DDNP) in both gaseous tautomers and its bulk state. Two stable tautomers were located. It was found that the structure (I) with open diazo, i.e. with linear CNN, is more stable than that with diazo ring tautomer (II) of DDNP. The structure I is in good agreement with the structure in the bulk. The lattice energy is -89.01 kJ/mol, and this value drops to -83.29 kJ/mol when a 50% correction of the basis set superposition error was adopted. The frontier bands are quite flat. The carbon atoms in DDNP make up the upper valence bands. While the lower conduction bands mainly consist of carbon and diazo N atoms. The bond populations of C–N bonds (both C–Nitro and C–Diazo) are much less than those of the other bonds and the detonation may be initiated through the breakdown of C–N bonds.

Vibrational Analysis of Trimethylphenyl Ammonium Chloride

2009 ◽  
Vol 64 (1-2) ◽  
pp. 127-131
Author(s):  
Halil Gökce ◽  
Semiha Bahçeli
Keyword(s):  
Ammonium Chloride ◽  
Density Functional ◽  
Density Functional Method ◽  
Vibrational Analysis ◽  
Functional Method ◽  
Vibrational Frequencies ◽  
Basis Set ◽  
Hartree Fock ◽  
B3lyp Method ◽  
Ft Ir

An FT-IR spectrum of trimethylphenyl ammonium chloride (TMPAC) has been recorded in the region 4000 - 400 cm−1. The optimized geometry and vibrational spectrum TMPAC in the ground state have been calculated by using ab initio Hartree-Fock (HF) calculations and the density functional method B3LYP with the 6-31G (d) basis set. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were in very good agreement with the experimental data. The comparison of the observed and calculated results for the vibrational frequencies of TMPAC exhibited that the scaled B3LYP method is superior compared to the scaled HF method. Furthermore the calculated infrared and Raman intensities are also reported.

scholarly journals Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structures of 1,2,3-triazoles derived from 5-chloroisatin

2017 ◽  
Vol 5 (2) ◽  
pp. 91
Author(s):  
Zineb Tribak ◽  
Mohammed Skalli ◽  
Omar Senhaji ◽  
Youssef Kandri Rodi
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Molecular Structures ◽  
Basis Set ◽  
Dipolar Cycloaddition ◽  
Nmr Characterization ◽  
The Stability ◽  
Experimental Findings ◽  
Good Agreement

This work deals about the synthesis, NMR characterization and the density functional method (B3LYP) with the 6-31G basis set of 1, 3-dipolar cycloaddition reactions between the two azides as dipoles and propargylchloroisatin as dipolarophile. Furthermore, DFT calculations were used to study the nucleophile–electrophile interactions of the azides and dipolarophile and also the stability between the regioisomers comparing their energy. Our calculations are in a good agreement with the experimental findings.

scholarly journals NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations

2013 ◽  
Vol 2013 ◽  
pp. 1-16 ◽  
Author(s):  
N. Günay ◽  
H. Pir ◽  
D. Avcı ◽  
Y. Atalay
Keyword(s):  
Molecular Structure ◽  
Maleic Acid ◽  
Title Compound ◽  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Functional Method ◽  
Basis Set ◽  
Charge Delocalization ◽  
Hartree Fock

We report a theoretical study on molecular structure, vibrational spectra, nonlinear optical (NLO), and natural bond orbital (NBO) analysis of sarcosine-maleic acid (C7H11NO6) in the ground state calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6–31++G(d,p) basis set. We repeat NBO calculations with 6–31G(d,p) basis set so as to see the diffuse function impact on NBO analysis. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using NBO analysis. NBO analysis shows that there is a O–H⋯O and N–H⋯O hydrogen bond in the title compound, which is consistent with the conclusion obtained by the analysis of molecular structure. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Also, these results are supported by the NLO parameters. Finally, the calculated results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with experimental ones.

scholarly journals Molecular structure, NBO analysis, first hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene (EXTTF) derivatives connected to π-nitro phenyl by density functional method

2018 ◽  
Vol 6 (1) ◽  
pp. 114
Author(s):  
Tahar Abbaz ◽  
Amel Bendjeddou ◽  
Didier Villemin
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Functional Method ◽  
Total Charge ◽  
Linear Optics ◽  
Functional Theory ◽  
Non Linear Optics ◽  
Homo And Lumo ◽  
Homo Lumo

In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. 

scholarly journals Origin Invariant Full Optical Rotation Tensor in the Length Dipole Gauge without London Atomic Orbitals

2021 ◽  
Author(s):  
Marco Caricato
Keyword(s):  
Electron Correlation ◽  
Density Functional ◽  
Optical Rotation ◽  
Density Functional Method ◽  
Functional Method ◽  
Basis Set ◽  
Rotation Tensor ◽  
Atomic Orbitals ◽  
Complete Basis Set ◽  
Approximate Wave

<div> <div> <div> <p>We present an origin-invariant approach to compute the full optical rotation tensor (Buckingham/Dunn tensor) in the length dipole gauge without recourse to London atomic orbitals, called LG(OI). The LG(OI) approach is simpler and less computationally demanding than the more common LG-London and modified velocity gauge (MVG) approaches and it can be used with any approximate wave function or density functional method. We report an implementation at coupled cluster with single and double excitations level (CCSD), for which we present the first simulations of the origin-invariant Buckingham/Dunn tensor in the length gauge. With this method, we attempt to decouple the effects of electron correlation and basis set incompleteness on the choice of gauge for optical rotation calculations on simple test systems. The simulations show a smooth convergence of the LG(OI) and MVG results with the basis set size towards the complete basis set limit. However, these preliminary results indicate that CCSD may not be close to a complete description of the electron correlation effects on this property even for small molecules, and that basis set incompleteness may be a less important cause of discrepancy between choices of gauge than electron correlation incompleteness. </p> </div> </div> </div>

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