Add to ORKGTheoretical studies on some aromatic rings included the pyridine, pyrimidine, pyrazine and pyridazine molecules were performed using DFT. Based on B3LYP with 6-31(d, p)basis sets was used to investigate the effect of different position of nitrogen atom on the electronic and structure properties of benzene. The optimized structure, total energies, electronic states, energy gaps, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophlicity, dipole moment and dipole polarizability were calculated. The harmonic vibration frequencies calculated and compared with available experimental data. The results showed a decrease in gap energies and improve the electronic properties. Keywords: B3LYP, ...
We have studied the topological and local aromaticity of BN-substituted benzene, pyrene, chrysene, t...
Principles of minimum energy, minimum polarizability, minimum electrophilicity, and maximum hardness...
Ab initio HF, MP2, CCSD(T) and hybrid density functional B3LYP calculations were performed on a seri...
Theoretical studies on pyridine, pyrimidine, pyrazine and pyridazine molecules were performed using ...
Theoretical studies on some aromatic rings included the pyridine, pyrimidine, pyrazine and pyridazin...
This work include the study of five molecules. The density function theory at B3LYP with 6-31G (d,p...
In this work, five molecules are optimized at B3LYP/6-31G** density functional theory (DFT). Phenant...
Abstract: Theoretical studies for calculating molecular structure parameters of naphthalene and its ...
This work deals with designing donor - bridge - acceptor molecular system depending on Aviram – Ratn...
The electronic properties of cyanonaphthalene molecules group were investigated depending on the B3L...
Theoretical study of the effect of cyano subgroup on the electronic properties of azulene molecule w...
Theoretical study of the effect of cyano subgroup on the electronic properties of azulene molecule w...
In this work, five molecules are optimized at B3LYP/6-31G** density functional theory. Benzene molec...
Theoretical studies on Nono hydroxyl azulene molecules group in different positions were performed u...
Present work deals with density functional theory to investigate the electronic distribution of phyn...
We have studied the topological and local aromaticity of BN-substituted benzene, pyrene, chrysene, t...
Principles of minimum energy, minimum polarizability, minimum electrophilicity, and maximum hardness...
Ab initio HF, MP2, CCSD(T) and hybrid density functional B3LYP calculations were performed on a seri...
Theoretical studies on pyridine, pyrimidine, pyrazine and pyridazine molecules were performed using ...
Theoretical studies on some aromatic rings included the pyridine, pyrimidine, pyrazine and pyridazin...
This work include the study of five molecules. The density function theory at B3LYP with 6-31G (d,p...
In this work, five molecules are optimized at B3LYP/6-31G** density functional theory (DFT). Phenant...
Abstract: Theoretical studies for calculating molecular structure parameters of naphthalene and its ...
This work deals with designing donor - bridge - acceptor molecular system depending on Aviram – Ratn...
The electronic properties of cyanonaphthalene molecules group were investigated depending on the B3L...
Theoretical study of the effect of cyano subgroup on the electronic properties of azulene molecule w...
Theoretical study of the effect of cyano subgroup on the electronic properties of azulene molecule w...
In this work, five molecules are optimized at B3LYP/6-31G** density functional theory. Benzene molec...
Theoretical studies on Nono hydroxyl azulene molecules group in different positions were performed u...
Present work deals with density functional theory to investigate the electronic distribution of phyn...
We have studied the topological and local aromaticity of BN-substituted benzene, pyrene, chrysene, t...
Principles of minimum energy, minimum polarizability, minimum electrophilicity, and maximum hardness...
Ab initio HF, MP2, CCSD(T) and hybrid density functional B3LYP calculations were performed on a seri...