Electronic chemical potentials of polyatomic molecules

1993 ◽  
Vol 97 (9) ◽  
pp. 1832-1834 ◽  
Author(s):  
Ken Ohwada
Keyword(s):  
Polyatomic Molecules ◽  
Chemical Potentials ◽  
Electronic Chemical

Acyclic and cyclic nitrone cycloadditions to 1-cinnamoyl-1-piperidine: A DFT study

2014 ◽  
Vol 13 (08) ◽  
pp. 1450071 ◽  
Author(s):  
Nivedita Acharjee
Keyword(s):  
Transition States ◽  
Activation Parameters ◽  
Interaction Energies ◽  
Reactivity Indices ◽  
Chemical Potentials ◽  
Experimental Findings ◽  
Electronic Chemical ◽  
Wiberg Bond Indices ◽  
Electron Demand ◽  
Trajectory Simulations

DFT studies have been carried out for the cycloaddition reactions of a cyclic nitrone, 1-pyrroline-1-oxide and an acyclic nitrone, C,N-diphenyl nitrone to an unsymmetrically disubstituted dipolarophile, 1-cinnamoyl-1-piperidine. These reactions proved to be opposite to each other with respect to the electron demand character predicted by the electronic chemical potentials, electrophilicities and charge transfer at the transition states. The regio- and stereoselectivities have been predicted from DFT based reactivity indices, interaction energy calculations using a perturbative orbital independent theoretical model and the activation parameters of the located transition states. Two different concepts have been used for the evaluation of interaction energies. The selectivities were found to be in conformity with the experimental findings. The time gaps between the formations of C – C and C – O bonds were evaluated from single trajectory simulations. The asynchronicity of bond formation process was analyzed from the wiberg bond indices, atom–atom overlap weighted NAO bond orders and the calculated asymmetry indices of the transition states.

scholarly journals Electronic Chemical Potentials of Porous Metal–Organic Frameworks

2014 ◽  
Vol 136 (7) ◽  
pp. 2703-2706 ◽  
Author(s):  
Keith T. Butler ◽  
Christopher H. Hendon ◽  
Aron Walsh
Keyword(s):  
Metal Organic Frameworks ◽  
Porous Metal ◽  
Chemical Potentials ◽  
Metal Organic ◽  
Electronic Chemical

scholarly journals N-t-Butyl-α-aryl Nitrones as Potent Spin Traps: DFT Analysis of Electron Localization Function Topology, Local Selectivity, Reactivity and Solvent Effects

2020 ◽  
Vol 32 (5) ◽  
pp. 1191-1196
Author(s):  
Nivedita Acharjee ◽  
Sourav Mondal
Keyword(s):  
Density Functional ◽  
Population Analysis ◽  
Topological Analysis ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Functional Theory ◽  
Biologically Relevant ◽  
Localization Function ◽  
Chemical Potentials ◽  
Electronic Chemical

Density functional theory studies were performed to analyze the reactivity and selectivity of radical capture by N-t-butyl-α-aryl nitrones. Biologically relevant three important radicals viz. hydroxyl, methyl and hydroperoxyl were selected for the study. Topological analysis of the electron localization function (ELF) allows to classify these nitrones as zwitter-ionic type three atom components (TAC). Effects of electron withdrawing and electron donating C-aryl substituents on the electronic chemical potentials, global hardness, electrophilic and nucleophilic indices of nitrones were observed. Radical attack at the carbon atom was predicted by Merz-Kollman algorithm, which is in agreement with the experiments unlike the natural population analysis. Hydroxyl adducts were predicted to be more stable than methyl and hydroperoxyl adducts. cis-Adducts were more stable than the trans-, with the highest differences in stability noted for the methyl adducts. Relative energies of adducts was lowered in non-polar solvents and thus increase in stability was observed along the series from water to heptane.

Collective hyperspherical coordinates for polyatomic molecules and clusters

2000 ◽  
Vol 98 (21) ◽  
pp. 1763-1770 ◽  
Author(s):  
Vincenzo Aquilanti, Andrea Beddoni, Simonett
Keyword(s):  
Polyatomic Molecules ◽  
Hyperspherical Coordinates

Polyatomic molecules in a strong infrared field

1981 ◽  
Vol 134 (5) ◽  
pp. 45 ◽  
Author(s):  
V.S. Letokhov ◽  
A.A. Makarov
Keyword(s):  
Polyatomic Molecules

Some Approximate Atomic and Molecular Energy Formulas

2003 ◽  
Vol 68 (1) ◽  
pp. 61-74 ◽  
Author(s):  
Peter Politzer ◽  
Abraham F. Jalbout ◽  
Ping Jin
Keyword(s):  
Density Functional ◽  
Electrostatic Potentials ◽  
Hartree Fock ◽  
Chemical Potentials ◽  
Approximate Formulas

We have tested several approximate formulas that relate atomic and molecular energies to the electrostatic potentials at the nuclei, V0 and V0,A, respectively. They are based upon the assumption that the chemical potentials can be neglected relative to V0 and V0,A. Exact, Hartree-Fock and density-functional values were used for the latter. The results are overall encouraging; the errors in the energies generally decrease markedly as the nuclear charges Z increase and the assumptions become more valid. Improvement is needed, however, in fitting the V0 and V0,A to Z.

Sign in / Sign up

Export Citation Format

Share Document