Results 81 to 90 of about 2,231 (184)
, 2014 Citation: 'antiaromatic compounds' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.A00382 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
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Química NovaA didactic alternative approach is proposed for deducing the molecular orbital topology of acyclic and cyclic polyenes and then evaluating their bonding, antibonding, and nonbonding character.
Silvio Cunha
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Hydrogenation Properties of the TiBx Structures
, 2011 Titanium borates show promissing hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated TiB2, TiB and ...
Makridis, S. S. +6 more
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Hyperconjugation in Carbocations, a BLW Study with DFT approximation [PDF]
, 2014 International audienceThe geometry of ethyl cation is discussed, and the hyperconjugation effect in carbocations is evaluated at the B3LYP/6-311G(d) level. The Block Localized Wavefunction (BLW) method is used for all evaluations of the hyperconjugation,
Alamiddine, Zakaria, Humbel, Stéphane
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Aromaticity and Antiaromaticity in Zintl Clusters
Chemistry – A European Journal, 2018 AbstractOriginally, the concepts of aromaticity and antiaromaticity were introduced to explain the stability and reactivity of unsaturated organic compounds. Since then, they have been extended to other species with delocalized electrons including various saturated systems, organometallic compounds, and even inorganic clusters and molecules.
Chao Liu +4 more
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Aromaticity‐Switchable Tetraoxa[8]circulenes as Anode Materials for Sodium‐Ion Batteries
ChemistryEurope, Volume 4, Issue 2, February 2026.Aromaticity‐based electrode materials have received substantial interest in recent years. Herein, a naphtho‐tetraoxa[8]circulene (N‐TOC) is introduced, its electrochemical performance is investigated, and its charge‐storage mechanism through aromaticity switching described by computational calculations.
Patrick W. Fritz +7 more
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Carbon TrendsIn contrast to alternant, in non-alternant nanographenes (NGRs) and graphene nanoribbons (GNRs) no “sublattice structure” can be defined, associated with significant conceptual and computational simplifications. This leads to some fundamental differences
Aristides D. Zdetsis
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Time‐Programable Chiroptical Response From a Möbius Totemic Architecture
ChemistryEurope, Volume 4, Issue 2, February 2026.The transient stereoselective winding of a Möbius aromatic π‐system has been achieved for the first time, affording a dynamic and tunable chiroptical response in the time domain. This system results from the synergistic action of i) a totemic chiral edifice (hexaphyrin‐cyclodextrin hybrid), ii) a carboxylic acid fuel (trichloroacetic acid), and iii) an
Syamasrit Dash +2 more
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Foszforheterociklusok szintézise és hasznosítása = The synthesis and use of phosporus heterocycles [PDF]
, 2007 A kutatás három fő szálon futott, egyrészt az 5- és 6-tagú, másrészt a 7- és 8-tagú - ez utóbbi esetben áthidalt - P-heterociklusok területén, harmadrészt egy inverz Wittig-típusú reakció témájában.
Balázsdi Szabó, Nóra +18 more
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Molecules, 2018 With their versatile molecular topology and aromaticity, porphyrinoid systems combine remarkable chemistry with interesting photophysical properties and nonlinear optical properties.
Tatiana Woller +4 more
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