Results 21 to 30 of about 443,970 (323)
Journal of the American Chemical Society, 2020 Singlet exciton fission photovoltaic technology requires chromophores with their lowest excited states arranged so that 2E(T1) < E(S1) and E(S1) < E(T2). Herein, qualitative theory and quantum chemical calculations are used to develop explicit strategies
Ouissam El Bakouri +2 more
semanticscholar +1 more source
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices [PDF]
, 2010 Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter ...
Bultinck, Patrick +4 more
core +1 more source
Functional Aromatic Polyamides [PDF]
Polymers, 2017 We describe herein the state of the art following the last 8 years of research into aromatic polyamides, wholly aromatic polyamides or aramids. These polymers belong to the family of high performance materials because of their exceptional thermal and mechanical behavior.
José Reglero Ruiz +3 more
openaire +4 more sources
How does aromaticity rule the thermodynamic stability of hydroporphyrins? [PDF]
, 2011 Several measures of aromaticity including energetic, magnetic, and electron density criteria are employed to show how aromatic stabilization can explain the stability sequence of hydroporphyrins, ranging from porphin to octahydroporphin, and their ...
Bultinck, Patrick +5 more
core +2 more sources
Carbohydrate–Aromatic Interactions [PDF]
Accounts of Chemical Research, 2012 The recognition of saccharides by proteins has far reaching implications in biology, technology, and drug design. Within the past two decades, researchers have directed considerable effort toward a detailed understanding of these processes. Early crystallographic studies revealed, not surprisingly, that hydrogen-bonding interactions are usually ...
Juan Luis Asensio +3 more
openaire +3 more sources
Hydrogenated polycyclic aromatic hydrocarbons: isomerism and aromaticity
Physical Chemistry Chemical Physics, 2020 A simple model based on adjacency matrices is introduced to study the stability of hydrogenated polycyclic aromatic hydrocarbons. Aromaticity governs their relative stability having the most stable isomers the higher number of non-hydrogenated rings.
Paula Pla +3 more
openaire +3 more sources
Chemistry, 2021 Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive.
Felix Plasser
doaj +1 more source
Recent Advances in the Reactions of Cyclic Carbynes
Molecules, 2020 The acyclic organic alkynes and carbyne bonds exhibit linear shapes. Metallabenzynes and metallapentalynes are six- or five-membered metallacycles containing carbynes, whose carbine-carbon bond angles are less than 180°.
Qian Su +7 more
doaj +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
Ab initio prediction of Boron compounds arising from Borozene: Structural and electronic properties [PDF]
, 2009 Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional theory, and the ...
A Janotti +41 more
core +3 more sources