Results 151 to 160 of about 11,852,044 (174)

Unveiling the high reactivity of experimental pseudodiradical azomethine ylides within molecular electron density theory

Physical Chemistry Chemical Physics, 2023
The variable reactivity of the first known experimental pseudodiradical azomethine ylide is characterized within the molecular electron density theory.
Mar Ríos-Gutiérrez, Luis R. Domingo, Radomir Jasiński   +2 more
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How does the global electron density transfer diminish activation energies in polar cycloaddition reactions? A Molecular Electron Density Theory study

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)
Mar Rios-Gutierrez, Luis R Domingo, Patricia Perez   +2 more
exaly   +2 more sources

Molecular knot with nine crossings: Structure and electronic properties from density functional theory computation

Journal of Molecular Graphics and Modelling, 2020
The electronic structure of a molecule with nine-crossing composite knots 973 link denoted by the Alexander-Briggs notation (complex-1) are studied by means of theoretical methods (DFT). The most interesting feature of this kind of molecules is their capability to capture anion spices inside the cage.
Christian A, Celaya, Roberto, Salcedo, Luis Enrique, Sansores   +2 more
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Investigation of molecular and electronic structures of Benzaldehyde using density functional theory

2021
The molecular and electronic (DOS and UV-Vis) spectra of benzaldehyde have been investigated by using B3LYP density functional with the 6-311G++ (d,p) basis set. In addition to DFT method, the height of the potential energy barrier resulting from the internal rotation of CHO moiety have been examined using MP2 method as well.
Mas’ud, Haydar, Sa’id, Mansur
openaire   +1 more source

Electronic properties of liquid water by sequential molecular dynamics/density functional theory

Chemical Physics Letters, 2008
Electronic properties of liquid water were analysed by a sequential molecular dynamics (MD)/density functional theory approach. MD simulations are based on a polarisable model for water. Emphasis was placed on the prediction of the water dipole moment, liquid state polarisability, ionisation potential (IP), and vertical electron affinity.
Claude Millot, Benedito J. Costa Cabral
openaire   +1 more source

Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid

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, A R, Prabakaran, S, Srinivasan, S, Gunasekaran   +3 more
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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
openaire   +2 more sources

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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