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
Boron-Doping Induced Electron Delocalization in Fluorophosphate Cathode: Enhanced Na-Ion Diffusivity and Sodium-Ion Full Cell Performance.
Sign Up to like & getrecommendations! Published in 2023 at "Small"
DOI: 10.1002/smll.202302097
Abstract: Na3 V2 (PO4 )2 O2 F (NVPOF) is widely accepted as advanced cathode material for sodium-ion batteries with high application prospects ascribing to its considerable specific capacity and high working voltage. However, challenges in the… read more here.
Keywords: delocalization; full cell; diffusivity; sodium ion ... See more keywords
Characteristics of the molecular electron density, delocalization effect and hydrogen bonding interaction of nitroxoline
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.03.125
Abstract: Abstract The density functional theoretical (DFT) calculations have been carried out at the B3LYP/6-311G(d,p) level of theory for nitroxoline monomer and dimer molecule. The dimer molecule formed between two nitroxoline subunits has the largest stability,… read more here.
Keywords: hydrogen; delocalization; characteristics molecular; density ... 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
Entropic analysis of the localization–delocalization transition in a one-dimensional correlated lattice
Sign Up to like & getrecommendations! Published in 2020 at "Physica A: Statistical Mechanics and its Applications"
DOI: 10.1016/j.physa.2019.123350
Abstract: Abstract In this work, we apply entropic analysis to investigate and quantify the localization–delocalization transition of acoustic waves propagating in a one-dimensional binary chain. The wave propagation depends on the elasticity distribution in the chain.… read more here.
Keywords: one dimensional; delocalization; entropic analysis; localization delocalization ... See more keywords
An overview of tailoring strain delocalization for strength-ductility synergy
Sign Up to like & getrecommendations! Published in 2020 at "Progress in Materials Science"
DOI: 10.1016/j.pmatsci.2020.100675
Abstract: Abstract In this paper, we systematically proposed the strategy of tailoring strain delocalization to evade long-standing strength-ductility trade-off dilemma. The scientific contribution is to define and, for the first time, to expand the category of… read more here.
Keywords: delocalization; strength ductility; strain delocalization;
Quantifying the delocalization of surface and bulk F-centers
Sign Up to like & getrecommendations! Published in 2017 at "Surface Science"
DOI: 10.1016/j.susc.2017.01.005
Abstract: Abstract Electrons trapped in ionic crystal defects form color centers (F-centers) important in surface science, catalysis, and optoelectronic devices. We apply the electron delocalization range function (EDR) to quantify the delocalization of surface and bulk… read more here.
Keywords: bulk centers; delocalization; surface; surface bulk ... See more keywords
Scattering delocalization and radiation damage in STEM-EELS.
Sign Up to like & getrecommendations! Published in 2017 at "Ultramicroscopy"
DOI: 10.1016/j.ultramic.2017.02.007
Abstract: We discuss the delocalization of the inelastic scattering of 60-300keV electrons in a thin specimen, for energy losses below 50eV where the delocalization length exceeds atomic dimensions. Analytical expressions are derived for the point spread… read more here.
Keywords: radiation damage; energy; delocalization; delocalization radiation ... See more keywords
Efficient Near-Infrared Luminescence of Self-Assembled Platinum(II) Complexes: From Fundamentals to Applications.
Sign Up to like & getrecommendations! Published in 2023 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.2c00827
Abstract: ConspectusDesigning bright and efficient near-infrared (NIR) emitters has drawn much attention due to numerous applications ranging from biological imaging, medical therapy, optical communication, and night-vision devices. However, polyatomic organic and organometallic molecules with energy gaps… read more here.
Keywords: delocalization; near infrared; nir; efficient near ... See more keywords
Stability of Carbocyclic Phosphinyl Radicals: Effect of Ring Size, Delocalization, and Sterics
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic Chemistry"
DOI: 10.1021/acs.inorgchem.2c01968
Abstract: In this computational study, we report on the stability of cyclic phosphinyl radicals with an aim for a systematical assessment of stabilization effects. The radical stabilization energies (RSEs) were calculated using isodesmic reactions for a… read more here.
Keywords: phosphinyl radicals; delocalization; kcal mol; ring size ... See more keywords
Understanding the Effect of Metal Centers on Charge Transport and Delocalization in Conducting Metallopolymers
Sign Up to like & getrecommendations! Published in 2017 at "Macromolecules"
DOI: 10.1021/acs.macromol.6b02349
Abstract: A series of conducting polymers, formed from an electropolymerizable Schiff-base ligand, N,N′-((2,2′-dimethyl)propyl)bis(2-thiophenyl)salcylidenimine, and the corresponding metal complexes (i.e., Ni(II), Cu(II), V(IV)═O, Co(II), and Zn(II)) have been prepared, characterized, and studied in detail. Our successful synthesis… read more here.
Keywords: delocalization; conducting metallopolymers; metal; metal centers ... See more keywords