Results 241 to 250 of about 12,411,912 (281)

Understanding the Molecular Mechanism of γ-Elimination of Nitrous Acid in the Framework of the Molecular Electron Density Theory

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 ...
Radomir Jasiński, Agnieszka Kącka-Zych
exaly   +3 more sources

A molecular electron density theory study on the Chichibabin reaction: The origin of regioselectivity

Journal of Molecular Graphics and Modelling, 2022
A Molecular Electron Density Theory (MEDT) study was performed on the nucleophilic amination of pyridine and benzene to elucidate the observed regioselectivity in the Chichibabin reaction. For this purpose, three possible reaction paths were considered between NaNH2 and the 2-, 3- and 4-positions of pyridine.
Mousa Soleymani, Saeedreza Emamian
openaire   +2 more sources

On the nature of organic electron density transfer complexes within molecular electron density theory

Organic & Biomolecular Chemistry, 2019
The global electron density transfer taking place from the nucleophile to the electrophile controls the formation and physical properties of electron density transfer complexes.
Luis R. Domingo, Mar Ríos-Gutiérrez
openaire   +2 more sources

The Appropriateness of Density‐Functional Theory for the Calculation of Molecular Electronics Properties

Annals of the New York Academy of Sciences, 2003
Abstract: As molecular electronics advances, efficient and reliable computation procedures are required for the simulation of the atomic structures of actual devices, as well as for the prediction of their electronic properties. Density‐functional theory (DFT) has had widespread success throughout chemistry and solid‐state physics, and it offers the ...
Jeffrey R, Reimers, Zheng-Li, Cai, Ante, Bilić, Noel S, Hush   +3 more
openaire   +2 more sources

On the evaluation of molecular electron affinities by approximate density functional theory

Journal of Computational Chemistry, 1992
AbstractThe ability of approximate Density Functional Theory to calculate molecular electron affinities has been probed by a series of calculations on the hydrides CH3, NH2, OH, and HC2 as well as the multibonded species CN, BO, N3, OCN, and NO2. The simple Hartree–Fock Slater scheme lacks dynamic correlations and underestimates on the average the ...
T. Ziegler, G.L. Gutsev
openaire   +1 more source

Testing theory beyond molecular structure: Electron density distributions of complex molecules

International Journal of Quantum Chemistry, 2003
AbstractThe electron density distribution (EDD) of a molecular system can be determined experimentally from elaborate X‐ray diffraction measurements or calculated with quantum mechanical methods: This provides a unique opportunity for mutual validation of the experimental and theoretical methods—a validation that goes far beyond comparison of molecular
Schiøtt, B.; id_orcid 0000-0001-9937-1562, Overgaard, J., Larsen, F.K., Iversen, B.B.   +3 more
openaire   +2 more sources

A molecular electron density theory study to understand the interplay of theory and experiment in nitrone-enone cycloaddition

Journal of Chemical Sciences, 2020
[3 + 2] cycloaddition (32CA) reaction of C,N-diaryl nitrone with benzylidene acetone has been studied to analyse the mechanism, selectivity and polar character of this nitrone-enone cycloaddition. Topological analysis of the electron localization function (ELF) shows the absence of pseudoradical and carbenoid centre in the nitrone, which allows its ...
NIVEDITA ACHARJEE, AVIJIT BANERJI
openaire   +1 more source

Quasi-Classical Theory of Electronic Flux Density in Electronically Adiabatic Molecular Processes

The Journal of Physical Chemistry A, 2012
The standard Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (EFD). A previously proposed "coupled-channels" theory permits the extraction of the EFD from the BO wave function for one-electron diatomic systems, but attempts at generalization to many-electron polyatomic ...
openaire   +2 more sources

Electron transport in multiterminal molecular devices: A density functional theory study

Physical Review B, 2010
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and nonequilibrium Keldysh theory. The additional two terminals lead to new properties, including a pronounced negative differential resistance not present in a two-terminal setup, and a pseudogating effect.
Kamal K. Saha, Wenchang Lu, J. Bernholc, Vincent Meunier   +3 more
openaire   +1 more source