Results 281 to 290 of about 458,655 (311)
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Tetrahedron, 2017
Abstract The key role of the Global Electron Density Transfer (GEDT) in polar cycloaddition reactions is analysed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the MPWB1K/6-311G(d) computational level. A comparative MEDT study of the non-polar Diels-Alder reaction between cyclopentadiene (Cp)
Luis R. Domingo +2 more
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Abstract The key role of the Global Electron Density Transfer (GEDT) in polar cycloaddition reactions is analysed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the MPWB1K/6-311G(d) computational level. A comparative MEDT study of the non-polar Diels-Alder reaction between cyclopentadiene (Cp)
Luis R. Domingo +2 more
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Journal of Computational Chemistry, 2021
AbstractThe reactions of γ‐dehydronitration of furaxanenitrolic acids have been studied within the density functional theory using molecular electron density theory scheme at the MPWB1K(PCM)/6‐311G(d,p) level of theory. The alteration of bonding along the course of the reaction is studied in the topology of the electron density functional within the ...
Agnieszka Kącka‐Zych +1 more
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AbstractThe reactions of γ‐dehydronitration of furaxanenitrolic acids have been studied within the density functional theory using molecular electron density theory scheme at the MPWB1K(PCM)/6‐311G(d,p) level of theory. The alteration of bonding along the course of the reaction is studied in the topology of the electron density functional within the ...
Agnieszka Kącka‐Zych +1 more
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Journal of Heterocyclic Chemistry, 2019
AbstractThe highly trans‐stereoselective reaction of ammonium salt (AS 2) toward (E)‐N‐benzylidene‐4‐methylbenzenesulfonamide (IM 4) in the presence of Na2CO3 leading to an aziridine derivative, trans‐Az 6, was theoretically studied using Molecular Electron Density Theory (MEDT) at the B3LYP/6‐31G(d) computational level to probe energy transformation ...
Hamideh Jalali +3 more
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AbstractThe highly trans‐stereoselective reaction of ammonium salt (AS 2) toward (E)‐N‐benzylidene‐4‐methylbenzenesulfonamide (IM 4) in the presence of Na2CO3 leading to an aziridine derivative, trans‐Az 6, was theoretically studied using Molecular Electron Density Theory (MEDT) at the B3LYP/6‐31G(d) computational level to probe energy transformation ...
Hamideh Jalali +3 more
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Journal of Physical Organic Chemistry, 2019
AbstractThe highly trans stereoselective formation of cyclopropane derivative trans‐CP 6 via the reaction of ammonium salt (AS 2) with methyl vinyl ketone (MVK) in the presence of Na2CO3 was theoretically investigated within Molecular Electron Density Theory (MEDT) at the B3LYP/6‐31G(d) computational level to probe energetics, selectivities, and ...
Arash Amiri +3 more
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AbstractThe highly trans stereoselective formation of cyclopropane derivative trans‐CP 6 via the reaction of ammonium salt (AS 2) with methyl vinyl ketone (MVK) in the presence of Na2CO3 was theoretically investigated within Molecular Electron Density Theory (MEDT) at the B3LYP/6‐31G(d) computational level to probe energetics, selectivities, and ...
Arash Amiri +3 more
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The Molecular Energy, A Theory of Electron Density
1983The simplest “theoretical” description of a molecule, its structural formula featuring the chemical bonds, still represents the single most valuable material support for the discussion of a number of problems regarding chemical transformations and molecular properties. Because of the undisputed qualities of this type of description, much can be gained (
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000cm(-1)) and FT-Raman spectra (400-4000cm(-1)) of cyanuric acid were recorded.
M, Prabhaharan +3 more
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The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000cm(-1)) and FT-Raman spectra (400-4000cm(-1)) of cyanuric acid were recorded.
M, Prabhaharan +3 more
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Physical Chemistry Chemical Physics, 2019
In the effort to create ever smaller electronic devices, the idea of single molecule circuit elements has sparked the imagination of scientists for nearly fifty years.
Alexandra E. Raeber, David A. Mazziotti
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In the effort to create ever smaller electronic devices, the idea of single molecule circuit elements has sparked the imagination of scientists for nearly fifty years.
Alexandra E. Raeber, David A. Mazziotti
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Electrochimica Acta, 2010
Abstract Theoretical studies on unsymmetrical electrolyte salts, lithium difluoro(1,2-benzene-diolato(2-)-o,o′)borate (LDFBDB), and its derivatives, lithium bis[1,2-benzene-diolato(2-)-O,O′]borate (LBBB) and lithium fluoroborate (LiBF4) are carried out using density functional theory (DFT) method and B3LYP theory level.
Zhao-Ming Xue +3 more
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Abstract Theoretical studies on unsymmetrical electrolyte salts, lithium difluoro(1,2-benzene-diolato(2-)-o,o′)borate (LDFBDB), and its derivatives, lithium bis[1,2-benzene-diolato(2-)-O,O′]borate (LBBB) and lithium fluoroborate (LiBF4) are carried out using density functional theory (DFT) method and B3LYP theory level.
Zhao-Ming Xue +3 more
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The Journal of Chemical Physics, 2010
Structural and electronic properties of La3+ immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car–Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car–Parrinello simulations ...
Terrier, Cyril +4 more
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Structural and electronic properties of La3+ immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car–Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car–Parrinello simulations ...
Terrier, Cyril +4 more
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Correlation of Hammett's σ-Values with Electron Densities Calculated by Molecular Orbital Theory
The Journal of Chemical Physics, 1952It is shown that Hammett's σ-values can be correlated with electron densities calculated by the MO LCAO method. Since Coulomb and exchange integrals for atoms other than carbon are not accurately known, an absolute calculation of σ's is not possible. Nevertheless, σ-values permit derivation of a self-consistent and reasonable set of parameters which ...
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