Results 31 to 40 of about 1,039 (144)
Lone-Pair Orbital Interactions in Polythiaadamantanes
, 2016 The electronic structures of a series of polythiaadamantanes from thiaadamantane through 2,4,6,8,9,10-hexathiaadamantane (HTA) have been analyzed using density functional theory calculations in conjunction with Hückel and natural bond orbital analysis ...
Alejandro L. Briseno (1471435) +3 more
core +2 more sources
On lower bounds for the energy of graphs
Arab Journal of Basic and Applied SciencesThe concept of the energy of a graph was introduced by Gutman in 1978, inspired by the Hückel molecular orbital theory, which approximates the total [Formula: see text]-electron energy of a conjugated hydrocarbon molecule using the energy of its ...
B. R. Rakshith, L. Yashaswini
doaj +1 more source
Ion‐Pairing and Counterion Effects in Contemporary Photochemistry
Angewandte Chemie Novit, Volume 2, Issue 2, June 2026.Ion‐pairing and counterion effects have emerged as fundamental yet underexplored determinants of photochemical behavior. Far from inert, counterions, and Coulombic interactions modulate excited‐state dynamics, quenching efficiencies, emission, and catalytic pathways.
Matthias Schmitz, Christoph Kerzig
wiley +1 more source
Room‐Temperature Gas‐Phase CO2‐to‐C3 Coupling by a 4f‐Aromatic Cluster
Angewandte Chemie, Volume 138, Issue 22, 25 May 2026.We engineered a 4f metalla aromatic cluster, PrB2C2−, that enables efficient sequential C−C coupling with CO2 at room temperature, yielding a linear C3 backbone. This system provides a complete theoretical catalytic cycle and establishes a new design principle for lanthanide mediated CO2 activation.
Feng‐Xiang Zhang +7 more
wiley +1 more source
Chemistry – A European Journal, Volume 32, Issue 18, 14 May 2026.Tetracene and bis(tri(isopropyl)silylethynyl)tetracene (TIPS‐tetracene) exhibit characteristic similarities and differences in their electrochemical redox behavior depending on the base solvent of the electrolyte. Analysis of cyclic voltammograms allows the quantification of substituent and solvent effects and the calculation of an “electrochemical gap.
Holger F. Bettinger +2 more
wiley +1 more source
The Hubbard transition and unsaturated hydrocarbons [PDF]
, 1989 We contrast a simple molecular orbital theory (Hückel) with a simple valence bond theory (Heisenberg–Dirac). We find for alternant systems in which both models have nondegenerate ground states that both models have ground states belonging to the most ...
Lee, Stephen, Stephen Lee
core +1 more source
Substituent Effects on Cyanine Dyes Vary with Position and Chain Length
Advanced Optical Materials, Volume 14, Issue 19, 22 May 2026.In cyanines, substituent effects vary as a function of substituent position and cyanine length. Electron‐donating‐ and ‐withdrawing groups at meso‐ and α‐positions of 4n+1/4n−1 long cyanines (n = 1, 2, 3…) cause opposing, hypsochromic and bathochromic shifts of the 1st UV–vis absorption bands.
David Dunlop +2 more
wiley +1 more source
Reversible Dihydrogen Splitting and Diradical Reactivity of 1,4‐Digermabenzene‐1,4‐diide
ChemistryEurope, Volume 4, Issue 5, May 2026.The diradical reactivity of the 1,4‐digermabenzene‐1,4‐diide, [(ADC)Ge]2, has been demonstrated with a range of substrates. Notably, it undergoes reversible dihydrogen splitting and radical coupling with TEMPO (2,2,6,6‐tetramethylpiperidinyloxyl = RO), forming [(ADC)GeH]2 and [(ADC)Ge(OR)]2, respectively.
Falk Ebeler +5 more
wiley +1 more source
Uniqueness of Supramolecular Systems
Macromolecular Materials and Engineering, Volume 311, Issue 5, May 2026.Thanks to the variety of classes of supramolecular systems, they have been widely used in various applications. For example, in sensing devices, catalysis, and biomedicine. An example of a conventional photovoltaic material converted into electrical energy. Selective UV or NIR absorbers are required to produce materials with low or no coloration.
José A. Sánchez‐Fernández
wiley +1 more source
British Journal of Pharmacology, Volume 183, Issue 10, Page 2518-2532, May 2026.Background and Purpose Dopamine receptor agonists, particularly targeting the dopamine D2L receptor (D2LR), have been used to treat Parkinson's disease (PD). However, valvular heart disease and somnolence, mainly caused by activating the serotonin 5‐HT2B receptor (5‐HT2BR) and dopamine D3 receptor (D3R), respectively, currently challenge their clinical
Takayuki Suzuki +4 more
wiley +1 more source