Topics
NMR spectroscopyTopical concept
ionizationElection
chemical hardnessCompany
ironMilitary unit
cyclohexa-1,3-dieneChemical substance
We present the density-functional theoretical results of structural, electronics, and Characterization of simulated dimethylpyridino-1-4-?-cyclohexa-1,3-diene iron tricarbonyl complexes using infra-red, Uv-visible and NMR spectroscopy. The chemical concepts treated include frontier orbitals (HOMO/LUMO), chemical potential, global chemical hardness as well as electrophilicity index. Keywords: Electrophilicity index, Chemical hardness, vibrational analysis, ionization energy, electron affinit
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecu...
International audienceRelativistic Density Functional Theory (DFT) based methods coupled with the Co...
We present the density-functional theoretical results of structural, electronics, and Characterizati...
The performance of six frequently used density functional theory (DFT) methods (RPBE, OLYP, TPSS, B3...
The performance of six frequently used density functional theory (DFT) methods (RPBE, OLYP, TPSS, B3...
The gas-phase chemistry of several transition metal-ligand systems has been studied using Fourier tr...
Transition metals are ever-present as reactive centers in biological and inorganic catalyticcycles.H...
This work reports a theoretical study to investigate the electronic structure and optimized geometry...
Density Functional Theory (DFT) is an effective tool for studying diverse metal systems. Presented h...
This work reports a theoretical study to investigate the electronic structure and optimized geometry...
Theoretical studies on pyridine, pyrimidine, pyrazine and pyridazine molecules were performed using ...
AbstractThe M06 family of density functionals has been assessed for the calculation of the molecular...
Indexación: Web of ScienceTheoretical reactivity indices based on the conceptual Density Functional ...
The past decades have seen an explosive growth in the application of density functional theory (DFT)...
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecu...
International audienceRelativistic Density Functional Theory (DFT) based methods coupled with the Co...
We present the density-functional theoretical results of structural, electronics, and Characterizati...
The performance of six frequently used density functional theory (DFT) methods (RPBE, OLYP, TPSS, B3...
The performance of six frequently used density functional theory (DFT) methods (RPBE, OLYP, TPSS, B3...
The gas-phase chemistry of several transition metal-ligand systems has been studied using Fourier tr...
Transition metals are ever-present as reactive centers in biological and inorganic catalyticcycles.H...
This work reports a theoretical study to investigate the electronic structure and optimized geometry...
Density Functional Theory (DFT) is an effective tool for studying diverse metal systems. Presented h...
This work reports a theoretical study to investigate the electronic structure and optimized geometry...
Theoretical studies on pyridine, pyrimidine, pyrazine and pyridazine molecules were performed using ...
AbstractThe M06 family of density functionals has been assessed for the calculation of the molecular...
Indexación: Web of ScienceTheoretical reactivity indices based on the conceptual Density Functional ...
The past decades have seen an explosive growth in the application of density functional theory (DFT)...
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecu...
International audienceRelativistic Density Functional Theory (DFT) based methods coupled with the Co...
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