Keto‐enol tautomerism from the electron delocalization perspective
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26858
Abstract: The equilibrium between keto and enol forms in acetylacetone and its derivatives is studied using electron delocalization indices and delocalization tensor density. We demonstrate how electron delocalization governs the equilibrium between keto and enol forms.… read more here.
Keywords: keto enol; stable enols; delocalization; electron delocalization ... See more keywords
Attractive Electron Delocalization Behavior of FeCoMoPB Amorphous Nanoplates for Highly Efficient Alkaline Water Oxidation.
Sign Up to like & getrecommendations! Published in 2022 at "Small"
DOI: 10.1002/smll.202204135
Abstract: The rational design of high-performance and cost-effective electrocatalysts to overcome the kinetically sluggish water oxidation reaction is a grand challenge in water electrolysis. Transitional metals with incompletely filled d orbitals are expected to have intrinsic… read more here.
Keywords: water oxidation; water; electron delocalization; fecomopb amorphous ... See more keywords
Spherical aromaticity and electron delocalization in $${\text{C}}_8$$C8 and $${\text{B}}_4{\text{N}}_4$$B4N4 cubic systems
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2387-9
Abstract: The electronic structure of the two isoelectronic species $${\text{C}}_8$$C8 and $${\text{B}}_4{\text{N}}_4$$B4N4 has been studied at several ab initio levels (Hartree–Fock, CASSCF, CASPT2, and coupled cluster). For both systems, the total position spread tensor and the… read more here.
Keywords: text b4n4; text; electron delocalization; text text ... See more keywords
Saturated antisolvent pressure induced perylene diimide nanowires with high degree of electron delocalization
Sign Up to like & getrecommendations! Published in 2019 at "Organic Electronics"
DOI: 10.1016/j.orgel.2019.105382
Abstract: Abstract Perylene diimide (PDI) nanowires were fabricated by saturated antisolvent pressure induced method. The antisolvent facilitates PDI molecules aggregation forming clusters because of the local supersaturation at the interface. When the cluster size reaches critical… read more here.
Keywords: saturated antisolvent; pressure induced; delocalization; antisolvent pressure ... See more keywords
Fingerprints of Through-Bond and Through-Space Exciton and Charge π-Electron Delocalization in Linearly Extended [2.2]Paracyclophanes.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.6b12520
Abstract: New stilbenoid and thiophenic compounds terminally functionalized with donor-donor, acceptor-acceptor, or donor-acceptor moieties and possessing a central [2.2]paracyclophane unit have been prepared, and their properties interpreted in terms of through-bond and through space π-electron delocalization… read more here.
Keywords: delocalization; bond; charge; electron delocalization ... See more keywords
Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Science"
DOI: 10.1039/d1sc03368a
Abstract: Electron delocalization in contorted polycyclic aromatic hydrocarbon (PAH) molecules was examined through 3D isotropic magnetic shielding (IMS) contour maps built around the molecules using pseudo-van der Waals surfaces. read more here.
Keywords: visualizing electron; delocalization contorted; contorted polycyclic; electron delocalization ... See more keywords
Electron delocalization triggers nonradical Fenton-like catalysis over spinel oxides
Sign Up to like & getrecommendations! Published in 2022 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2201607119
Abstract: Significance Advanced oxidation processes based on Fenton-like catalysis have been a core decontamination technology to protect the aquatic environment. However, implementing such technologies in an economically affordable and environmentally benign way remains a big challenge… read more here.
Keywords: catalysis; like catalysis; fenton like; electron delocalization ... See more keywords
Mössbauer Study of the Temperature Dependence of Electron Delocalization in Mixed Valence Freudenbergite
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Ceramic Society"
DOI: 10.1111/jace.17190
Abstract: The iron titanates have provided a rich source of structures and electron dynamics for what are loosely called charge transfer processes. Since both elements can exist in two stable valence states at room temperature, electron… read more here.
Keywords: electron delocalization; valence; site; temperature ... See more keywords