Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

2016 ◽  
Vol 18 (36) ◽  
pp. 25721-25734 ◽  
Author(s):  
Carlos Cárdenas ◽  
Farnaz Heidar-Zadeh ◽  
Paul W. Ayers
Keyword(s):  
Chemical Potential ◽  
Reference Data ◽  
Ionization Potentials ◽  
Chemical Hardness ◽  
Electron Affinities ◽  
Atomic Ions ◽  
Isoelectronic Series ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

We present benchmark values for the electronic chemical potential and chemical hardness from reference data for ionization potentials and electron affinities.

scholarly journals Reactivity and Stability of Metalloporphyrin Complex Formation: DFT and Experimental Study

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4221 ◽  
Author(s):  
Rimadani Pratiwi ◽  
Slamet Ibrahim ◽  
Daryono H. Tjahjono
Keyword(s):  
Lower Energy ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Binding Constants ◽  
Stable Complex ◽  
Chemical Hardness ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

The interaction of three cationic porphyrins—meso-tetrakis (N-methylpyridinium-4-yl) porphyrin (TMPyP), meso-tetrakis (1,3-dimethylimidazolium-2-yl) porphyrin (TDMImP), and meso-tetrakis (1,2-dimethylpyrazolium-4-yl) porphyrin (TDMPzP)—with five heavy metals was studied computationally, and binding constants were calculated based on data obtained by an experimental method and compared. The reactivity and stability of their complexes formed with lead, cadmium, mercury, tin, and arsenic ions were observed in DFT global chemical reactivity descriptors: the electronic chemical potential (µ), chemical hardness (η), and electrophilicity (ω). The results show that M-TDMPzP has higher chemical hardness and lower electrophilicity compared to M-TMPyP and M-TDMImP, indicating the reaction of TDMPzP with metals will form a more stable complex. Specifically, Cd-TDMPzP complexes can stabilize the system, with a lower energy and electronic chemical potential, higher chemical hardness, smaller electrophilicity, and higher binding constant value compared to Pb-TDMPzP and Hg-TDMPzP. This result suggests that the interaction of the Cd2+ ion with TDMPzP will produce a stable complex.

New Quantum Chemical Method for Assessing the Relative Activity of Antioxidants

2019 ◽  
pp. 96-104 ◽  
Author(s):  
T.A. Yarkova ◽  
A.M. Gyulmaliev
Keyword(s):  
Antioxidant Activity ◽  
Quantum Chemical ◽  
Chemical Potential ◽  
Relative Activity ◽  
Molecular Orbitals ◽  
Chemical Hardness ◽  
Test Substance ◽  
Lowest Unoccupied Molecular Orbitals ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

A new method for evaluating the antioxidant activity of organic compounds based on quantum chemical calculations of their electronic structure using the DFT B3LYP/6-31G (d, p) method has been proposed. The geometric parameters of antioxidant molecules were optimized and the reactivity indices were determined from the energy values of the highest occupied and the lowest unoccupied molecular orbitals: absolute electronegativity; electronic chemical potential; absolute "chemical hardness". The found indicators allow us to quantify the antioxidant activity by building their dependence on the energy of the lower vacant molecular orbitals. The correlation of the obtained parameters with the standard, such as trolox, allows determining the relative antioxidant activity of the test substance.

scholarly journals DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety

2014 ◽  
Vol 79 (4) ◽  
pp. 435-443 ◽  
Author(s):  
Selma Spirtovic-Halilovic ◽  
Mirsada Salihovic ◽  
Hurija Dzudzevic-Cancar ◽  
Snezana Trifunovic ◽  
Suncica Roca ◽  
...  
Keyword(s):  
Chemical Potential ◽  
Chemical Reactivity ◽  
Antibacterial Activities ◽  
Chemical Hardness ◽  
Reactivity Descriptors ◽  
Bacillus Subtilis Atcc ◽  
Chemical Reactivity Descriptors ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds have been screened against Bacillus subtilis (ATCC No. 6633) and Bacillus cereus (ATCC No. 11778). Quantum-chemical calculations indicate that antibacterial activity correlates well with chemical reactivity descriptors of molecules.

Relationship between the electronic chemical potential and proton transfer barriers

1997 ◽  
Vol 269 (5-6) ◽  
pp. 419-427 ◽  
Author(s):  
Patricia Pérez ◽  
Renato Contreras ◽  
Alberto Vela ◽  
Orlando Tapia
Keyword(s):  
Proton Transfer ◽  
Chemical Potential ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case

2017 ◽  
Vol 19 (18) ◽  
pp. 11588-11602 ◽  
Author(s):  
Marco Franco-Pérez ◽  
Farnaz Heidar-Zadeh ◽  
Paul W. Ayers ◽  
José L. Gázquez ◽  
Alberto Vela
Keyword(s):  
Excited States ◽  
Chemical Potential ◽  
Fukui Function ◽  
Ensemble Model ◽  
State Ensemble ◽  
Electronic Chemical Potential ◽  
Electronic Chemical

The analytical working equations for the chemical potential and the Fukui function for the case of any number of ground and excited states is presented.

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