Relief of excited-state antiaromaticity enables the smallest red emitter
Nature Communications, 2021 Commonly, large π-conjugated systems facilitate low-energy electronic transitions. Here, the authors demonstrate that the relief of excited-state antiaromaticity of the benzene core leads to large Stokes shifts, and allows the construction of emitters ...
Heechan Kim +5 more
doaj +1 more source
Why 1,2‑quinone derivatives are more stable than their 2,3‑analogues? [PDF]
, 2015 In this work, we have studied the relative stability of 1,2- and 2,3-quinones. While 1,2-quinones have a closed-shell singlet ground state, the ground state for the studied 2,3-isomers is open-shell singlet, except for 2,3-naphthaquinone that has a ...
Dominikowska, Justyna +6 more
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Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low-Lying Electronic States of Benzene and Cyclobutadiene [PDF]
, 2016 Aromaticity, antiaromaticity, and their effects on chemical bonding in the ground states (S 0), lowest triplet states (T 1), and the first and second singlet excited states (S 1 and S 2) of benzene (C 6H 6) and square cyclobutadiene (C 4H 4) are ...
Hearnshaw, Peter +2 more
core +1 more source
The Silacyclobutene Ring: An Indicator of Triplet State Baird-Aromaticity
Inorganics, 2017 Baird’s rule tells that the electron counts for aromaticity and antiaromaticity in the first ππ* triplet and singlet excited states (T1 and S1) are opposite to those in the ground state (S0). Our hypothesis is that a silacyclobutene (SCB) ring fused with
Rabia Ayub +2 more
doaj +1 more source
Edge modification of PAHs: the effect of embedded heterocycles on the aromaticity pattern [PDF]
, 2015 International audienceAromaticity studies carried out on the condensed model system 2 with different heteroatoms showed that the NICS(1) aromaticity in the five-membered ring correlates with that in the parent five-membered ring having the same ...
Bouit, Pierre-Antoine +3 more
core +3 more sources
Cyclobutadiene: The Antiaromatic Paradigm? [PDF]
ChemInform, 2006 AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
openaire +2 more sources
Dominant Role of the pi Framework in Cyclobutadiene [PDF]
, 2004 The extrinsic antiaromaticity of archetypal cyclobutadiene (CBD) is addressed with particular emphasis on the sigma-pi separability problem. The destabilization energy E(d)(CBD) of CBD is obtained by appropriate homodesmotic reactions involving the open ...
Baric, D. +3 more
core +1 more source
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity [PDF]
, 2010 The lack of reference aromatic systems in the realm of inorganic aromatic compounds makes the evaluation of aromaticity in all-metal and semimetal clusters a difficult task.
Feixas Geronès, Ferran +4 more
core +2 more sources
Norcorrole: Aromaticity and Antiaromaticity in Contest [PDF]
Organic Letters, 2020 Magnetic shielding studies demonstrate that nickel norcorrole (NiNc) and norcorrole (H2Nc) provide unusual examples of stable molecules with high antagonistic levels of antiaromaticity and aromaticity: Both incorporate an antiaromatic "core", a 14-membered cyclic conjugated subsystem with 16 π electrons, surrounded by an aromatic "halo" in the form of ...
openaire +3 more sources
Synthesis, Electronic Properties and WOLED Devices of Planar Phosphorus-Containing Polycyclic Aromatic Hydrocarbons [PDF]
, 2015 International audienceWe describe the synthesis and the physical properties of polyaromatic hydrocarbons (PAHs) containing a phosphorus atom at the edge.
Aparicio, Fátima +10 more
core +3 more sources