Molecular structure, Vibrational assignment, HOMO-LUMO and Mulliken analysis of 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole(AMPATOB)

2016 ◽  
Vol 2 (1) ◽  
pp. 38
Author(s):  
Dr A Yardily
Keyword(s):  
Molecular Structure ◽  
Mass Spectra ◽  
Density Functional ◽  
Dft Method ◽  
Dihedral Angles ◽  
Atomic Charges ◽  
Vibrational Assignment ◽  
Functional Theory ◽  
Wave Numbers ◽  
Homo Lumo

The compound 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole (AMPATOB) was prepared from 1-(4-methylphenyl)-3-(N-nitroamidino)thiourea and 2-(2-bromoacetyl)benzothiazole in the presence of triethylamine and characterised  by FTIR, NMR and mass spectra. The geometry of the molecule was investigated and optimized with the help of B3LYP/ 6-31G density functional theory (DFT) method using Gaussian 09 software package.The calculated geometries such as bond lengths, bond angles, dihedral angles, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bonds of the titled compound were investigated. The experimental 1H NMR and IR spectrum was compared with theoretical value. The molecule consists of three ring systems, all are lying in one plane.

scholarly journals Crystal structure and DFT study of a zinc xanthate complex

2019 ◽  
Vol 75 (11) ◽  
pp. 1582-1585 ◽  
Author(s):  
Adnan M. Qadir ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Georgina M. Rosair ◽  
Igor O. Fritsky
Keyword(s):  
Molecular Structure ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Energy Gap ◽  
Three Dimensional ◽  
Intramolecular Interactions ◽  
Lumo Energy ◽  
Functional Theory ◽  
Homo Lumo

In the title compound, bis(2-methoxyethyl xanthato-κS)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)2(C6H16N2)]·0.5C3H6O, the ZnII ion is coordinated by two N atoms of the N,N,N′,N′-tetramethylethylenediamine ligand and two S atoms from two 2-methoxyethyl xanthate ligands. The amine ligand is disordered over two orientations and was modelled with refined occupancies of 0.538 (6) and 0.462 (6). The molecular structure features two C—H...O and two C—H...S intramolecular interactions. In the crystal, molecules are linked by weak C—H...O and C—H...S hydrogen bonds, forming a three-dimensional supramolecular architecture. The molecular structure was optimized using density functional theory (DFT) at the B3LYP/6–311 G(d,p) level. The smallest HOMO–LUMO energy gap (3.19 eV) indicates the suitability of this crystal for optoelectronic applications. The molecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the molecules. Half a molecule of disordered acetone was removed with the solvent-mask procedure in OLEX2 [Dolomanov et al. (2009). J. Appl. Cryst. 42, 339–341] and this contribition is included in the formula.

scholarly journals Spectroscopic, Electronic and Optical Properties of 4-Nitroimidazole using DFT Calculations

2020 ◽  
Vol 33 (1) ◽  
pp. 83-88
Author(s):  
S. Jeyavijayan ◽  
Palani Murugan
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Dft Method ◽  
Nbo Analysis ◽  
Spectroscopic Techniques ◽  
Functional Theory ◽  
Raman Spectroscopic ◽  
Homo Lumo ◽  
Total Energy Distribution ◽  
Ft Raman

Theoretical and experimental vibrational spectra of 4-nitroimidazole were studied by FTIR, FT-Raman spectroscopic techniques and density functional theory (DFT) method. The contributions of the different modes to each wavenumber were confirmed using total energy distribution (TED). The optimized parameters and thermodynamic properties of 4-nitroimidazole have been computed. The charge transfer interactions of the molecule were explained from the small value of HOMO-LUMO energy gap. The NBO analysis, Mulliken’s plot and MEP studies of the molecule have also been reported.

scholarly journals INVESTIGATION OF MOLECULAR STRUCTURE AND EXPERIMENTAL AND THEORETICAL SPECTROSCOPIC STUDIES OF ANTICANCER DRUGS - A REVIEW

2016 ◽  
Vol 38 (2) ◽  
pp. 1124
Author(s):  
Ashraf Sadat Ghasemi ◽  
Mahsan Deilam ◽  
Fereydoun Ashrafi
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Anticancer Drugs ◽  
Density Functional ◽  
Computational Study ◽  
Molecular Geometry ◽  
Dft Method ◽  
Spectroscopic Studies ◽  
Functional Theory ◽  
Vibrational Assignments

In many literatures, both experimental and computational study on molecular structure and spectroscopic assignments of anticancer drugs has been reported. The molecular geometry was obtained from the X-ray structure determination exprimentally and optimized using computational chemistry methods like Density Functional Theory (DFT) method. In this review, we have investigated calculations based on density functional theory at the B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p) levels of theory. From the optimized geometry of the molecules, Molecular structure (bond lengths, bond angles and torsion angles) and vibrational assignments have been obtained.

scholarly journals Theoretically studying the optoelectronic properties of oligomers based on 2.7-divinyl-cabazole

2022 ◽  
Vol 47 (1) ◽  
pp. 40-54
Author(s):  
Mohamed Jabha ◽  
Abdellah El Alaoui ◽  
Abdellah Jarid ◽  
El Houssine Mabrouk
Keyword(s):  
Density Functional ◽  
Energy Surface ◽  
Energy Gap ◽  
Dft Method ◽  
Photovoltaic Cell ◽  
Organic Photovoltaic ◽  
Functional Theory ◽  
Total Potential ◽  
The Density Functional Theory ◽  
Homo Lumo

This work consists of theoretically studying the electronic and optical properties of 9-(4-octyloxyphenyl)-2.7-divinyl-carbazole (PCrV) oligomers. This study has been undertaken using the density functional theory (DFT) method at the B3LYP/6-31G (d,p) level and BP86/6-31G (d,p) level of theory. To evaluate the PCrV-basis systems properties, the structural optimization without geometrical restrictions was performed on the total potential energy surface (TPES). In order to ensure good absorption of radiation, the interest was in increasing the efficiency of the organic photovoltaic cell. For this effect, the (HOMO-LUMO) gap energy of such compounds was reduced in terms of geometric and electronic structure. The BP86 functional gives good results at the energy gap level, while other parameters using the B3LYP functional give the best results.

Spectroscopic investigation, HOMO–LUMO energies, natural bond orbital (NBO) analysis and thermodynamic properties of two-armed macroinitiator containing coumarin with DFT quantum chemical calculations

2016 ◽  
Vol 94 (6) ◽  
pp. 583-593 ◽  
Author(s):  
Feride Akman
Keyword(s):  
Density Functional Theory ◽  
Molecular Orbital ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Dft Method ◽  
Basis Set ◽  
Orbital Method ◽  
Functional Theory ◽  
Homo Lumo

In the present work, two-armed macroinitiator containing coumarin were synthesized, characterized by Fourier transform infrared spectroscopy and 1H nuclear magnetic resonance techniques and investigated theoretically using density functional theory (DFT) calculations. The molecular geometry, fundamental vibrational frequencies, atomic charges obtained from atomic polar tensors and Mulliken were analyzed by means of structure optimizations based on the DFT method with 6-31G+(d, p) as a basis set. The 1H chemical shifts were calculated by the gauge-including atomic orbital method and compared with available experimental data. The electronic properties, such as highest occupied molecular orbital – lowest unoccupied molecular orbital (HOMO–LUMO) energies, electron affinity, electronegativity, ionization energy, hardness, chemical potential, global softness, and global electrophilicity were calculated by using the DFT method. The electrostatic potential and molecular electrostatic potential surfaces were performed to predict the reactive sites of the two-armed macroinitiator. The energy difference between acceptor and donor and stabilization energy were determined using natural bond orbital analysis. The results show that the occurrence of intramolecular charge transfers within the polymer. Time-dependent density functional theory calculations of visible spectra were analyzed at different solvents. Finally, thermodynamic functions, such as enthalpy, heat capacity, and entropy, of the two-armed macroinitiator at different temperatures were calculated and the relationship with temperature was investigated.

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