Donor–Acceptor Pentacene Analogues With Near‐Infrared Emission and Tunable Aromaticity
Angewandte Chemie, EarlyView.Air‐ and photostable heterocyclic pentacene analogues with donor and acceptor groups flanking a para‐quinodimethane core exhibit large dipole moments, narrow bandgaps, reversible redox behavior, and NIR‐I to NIR‐II absorption and emission with pronounced solvatochromism.
Krzysztof Nowak +6 more
wiley +2 more sources
HuLiS, a program to teach mesomerism and more [PDF]
, 2016 International audienceThe HuLiS program is presented as a tool to decompose a delocalized wave function as a linear combination of localized electronic structures. The principles of the energy based HL-CI and the overlap based schemes HL-P are developed.
Carissan, Yannick +3 more
core +2 more sources
Angewandte Chemie, EarlyView.We disclose a novel boron macrocycle derived from the sustainable furan building block. The boraporphyrinoid exhibits a global antiaromatic ring current and dynamic conformational flexibility. Twofold reduction induces a switch to strong global aromaticity, accompanied by stiffening of the porphyrinoid backbone.
Lukas Swoboda +6 more
wiley +2 more sources
Room‐Temperature Gas‐Phase CO2‐to‐C3 Coupling by a 4f‐Aromatic Cluster
Angewandte Chemie, EarlyView.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 +2 more sources
Topology and stability of conjugated hidrocarbons. The dependence of total p-electron energy on molecular topology [PDF]
Journal of the Serbian Chemical Society, 2005 In spite of the fact that research on the mathematical properties of the total p-electron energy E (as computed by means of the Hückel molecular orbital approximation) started already in the 1940s, many results in this area have been obtained also in the
IVAN GUTMAN
doaj
Design of fullerene-based biomarker for detection of lead impurities
ICT Express, 2016 The fullerene-based molecular junction in a device configured for sensor applications in medical diagnostics has been evaluated in this study. The presence of highly carcinogenic agents such as lead is detected using this molecular device, which is ...
Milanpreet Kaur +3 more
doaj +1 more source
Role of contact bonding on electronic transport in metal-carbon nanotube-metal systems [PDF]
, 2006 We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes attached to Au ...
Deretzis, Ioannis, La Magna, Antonino
core +1 more source
Empirical LCAO parameters for $\pi$ molecular orbitals in planar organic molecules
, 2008 We present a parametrization within a simplified LCAO model (a type of Hueckel model) for the description of $\pi$ molecular orbitals in organic molecules containing $\pi$-bonds between carbon, nitrogen, or oxygen atoms with $sp^2$ hybridization, which ...
Hawke, Laurence +2 more
core +3 more sources
From Intramolecular (Circular) in an Isolated Molecule to Intermolecular Hole Delocalization in a Two‐Dimensional Solid‐State Assembly: The Case of Pillarene [PDF]
, 2018 To achieve long‐range charge transport/separation and, in turn, bolster the efficiency of modern photovoltaic devices, new molecular scaffolds are needed that can self‐assemble in two‐dimensional (2D) arrays while maintaining both intra‐ and ...
Ivanov, Maxim V. +4 more
core +2 more sources
Electron correlation effects and two-photon absorption in diamond shaped graphene quantum dots
, 2018 In quasi-1D $\pi$-conjugated polymers such as \emph{trans}-polyacetylene and polyenes, electron correlation effects determine the "reversed" excited state ordering in which the lowest two-photon $2A_{g}$ state lies below the lowest one-photon $1B_{u ...
Basak, Tista +2 more
core +1 more source