Results 261 to 270 of about 12,411,912 (281)

Density functional theory study on LDFBDB and its derivatives: Electronic structures, energies, and molecular properties

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, Jia Ding, Wei Zhou, Chun-Hua Chen   +3 more
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Correlation of Hammett's σ-Values with Electron Densities Calculated by Molecular Orbital Theory

The Journal of Chemical Physics, 1952
It 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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Unveiling the Electronic Effects of the Lewis Acids in Nucleophilic Substitution Reactions from a Molecular Electron Density Theory Perspective

The Journal of Organic Chemistry
The electronic effects of Lewis acids (LAs) in nucleophilic substitution (SN) reactions are investigated from a molecular electron density theory (MEDT) perspective at the ωB97X-D/6-311G(d,p) level in dichloromethane. The LA-catalyzed ring-opening of two sulfonyl aziridines, typically classified as SN2-type processes, is analyzed, and the LA-assisted ...
Luis R. Domingo, Maria José Aurell, Patricia Pérez   +2 more
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Application of density functional theory to the calculation of molecular core-electron binding energies

2009
The procedure for calculating core-electron binding energies (CEBEs), based on the unrestricted generalized transition state (uGTS) model combined with density functional theory (DFT) employing Becke's 1988 exchange (B88) and Perdew's 1986 correlation (P86) functionals, which has proven to yield highly accurate results for C, N, O, and F cases, was ...
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A molecular electron density theory study of the bimolecular nucleophilic substitution reactions on monosubstituted methyl compounds

Organic & Biomolecular Chemistry
ELF and AIM topological analyses of the electron density in the transition state structures of the S N 2 reactions of monosubstituted methyl compounds reveal a central CH 3 + carbocation strongly stabilized by the two adjacent ...
Luis R. Domingo, Patricia Pérez, Mar Ríos-Gutiérrez, M. José Aurell   +3 more
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A Molecular Electron Density Theory Study of the Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Nitrones With Nucleophilic Ethylenes

European Journal of Organic Chemistry, 2022
Nivedita Acharjee, Mar Ríos-Gutiérrez, Luis R. Domingo   +2 more
exaly  

Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry

2020
Luis R. Domingo, Nivedita Acharjee
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Unravelling [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory

2018
Después de la primera clasificación de las reacciones 32CA en reacciones de tipo zw y pr, establecidas en el año 2014, la estructura y reactividad de los TACs más importantes utilizados en las reacciones 32CA ha sido completamente caracterizado en base a la MEDT propuesta recientemente.
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Unveiling the Reactivity of Cyclic Azomethine Ylides in [3+2] Cycloaddition Reactions Within the Molecular Electron Density Theory

European Journal of Organic Chemistry, 2020
Mar Ríos-Gutiérrez, Karolina Kula, Luis R. Domingo   +2 more
exaly  

Unveiling the High Reactivity of Strained Dibenzocyclooctyne in [3 + 2] Cycloaddition Reactions With Diazoalkanes Through the Molecular Electron Density Theory

Journal of Physical Organic Chemistry, 2020
Nivedita Acharjee, Luis R. Domingo
exaly