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ionizationElection
carbonMilitary unit
oxygenChemical substance
electronegativityBuilding
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benzeneChemical substance
electrophilicChemical compound
This work include the study of five molecules. The density function theory at B3LYP with 6-31G (d,p) was employed to calculate the effect of replacing oxygen atoms instead of the carbon in the benzene molecule on the electronic properties in two different ways: Koopmans and adiabatic. These properties included the total energy, electronic states, energy gap, ionization potential, electron affinity, electronegativity, hardness, softness and electrophilic index. As aresult note increase the overall energy with change the location of two oxygen atoms and the highest energy emerged in the molecule (1,2 O-C4H4), the molecule (1,2 O- C4H4) is more soft (S) with small energy gap (Eg) in comparison with benzene ,and it more electrophilicity (?) an...
Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical prob...
Several density functional theory” (DFT) methods are applied to two different reaction channels invo...
An overview of applications of density functional theory (KS/DZVP-GGA, demon2k, or B3LYP/6-311G(d,p...
Theoretical studies on some aromatic rings included the pyridine, pyrimidine, pyrazine and pyridaz...
Theoretical studies on pyridine, pyrimidine, pyrazine and pyridazine molecules were performed using ...
This work reports a theoretical study to investigate the electronic structure and optimized geometry...
Theoretical studies on some aromatic rings included the pyridine, pyrimidine, pyrazine and pyridazin...
In this work, five molecules are optimized at B3LYP/6-31G** density functional theory. Benzene molec...
In this work, five molecules are optimized at B3LYP/6-31G** density functional theory (DFT). Phenant...
This work reports a theoretical study to investigate the electronic structure and optimized geometry...
The aim of the task was to investigate the Diazene (N2H2) and P(OH)5 molecules and to analyse the ch...
The aim of the task was to investigate the Diazene (N2H2) and P(OH)5 molecules and to analyse the ch...
The present work deals with the electronic properties of organic molecules in form ring, containing ...
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...
Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical prob...
Several density functional theory” (DFT) methods are applied to two different reaction channels invo...
An overview of applications of density functional theory (KS/DZVP-GGA, demon2k, or B3LYP/6-311G(d,p...
Theoretical studies on some aromatic rings included the pyridine, pyrimidine, pyrazine and pyridaz...
Theoretical studies on pyridine, pyrimidine, pyrazine and pyridazine molecules were performed using ...
This work reports a theoretical study to investigate the electronic structure and optimized geometry...
Theoretical studies on some aromatic rings included the pyridine, pyrimidine, pyrazine and pyridazin...
In this work, five molecules are optimized at B3LYP/6-31G** density functional theory. Benzene molec...
In this work, five molecules are optimized at B3LYP/6-31G** density functional theory (DFT). Phenant...
This work reports a theoretical study to investigate the electronic structure and optimized geometry...
The aim of the task was to investigate the Diazene (N2H2) and P(OH)5 molecules and to analyse the ch...
The aim of the task was to investigate the Diazene (N2H2) and P(OH)5 molecules and to analyse the ch...
The present work deals with the electronic properties of organic molecules in form ring, containing ...
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...
Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical prob...
Several density functional theory” (DFT) methods are applied to two different reaction channels invo...
An overview of applications of density functional theory (KS/DZVP-GGA, demon2k, or B3LYP/6-311G(d,p...
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