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
core +2 more sources
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
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
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
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
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
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
Advanced Science, 2020 Although polycyclic conjugated hydrocarbons (PCHs) and their analogues have gained great progress in the fields of organic photoelectronic materials, the in‐depth study on present PCHs is still limited to hexacene or below because longer PCHs are ...
Wangqiao Chen +4 more
doaj +1 more source