Results 41 to 50 of about 169,803 (413)
Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations [PDF]
Journal of Physical Chemistry C, 115, 18333 (2011), 2011 The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid functionals with fully periodic boundary conditions to understand the effect of chemical functionalization on the ...
arxiv +1 more source
Selective Arene Hydrogenation for Direct Access to Saturated Carbo‐ and Heterocycles
Angewandte Chemie, 2019 Arene hydrogenation provides direct access to saturated carbo‐ and heterocycles and thus its strategic application may be used to shorten synthetic routes.
Mario P. Wiesenfeldt +3 more
semanticscholar +1 more source
Numerical modeling of the heterocycle intercalated proton-conducting polymers at various mole ratios [PDF]
Solid State Ionics 272, 166-169, 2015, 2014 The kinetic Monte Carlo simulations are employed to study the proton conductivity for anhydrous heterocyclic based polymers. The proton transport is based on a two-step process called the Grotthuss mechanism. In the referring system the proton concentration depends on the relative molar ratio, $x$, of the benzimidazole and the polystyrene sulfonic acid.
arxiv +1 more source
European Journal of Inorganic Chemistry, 2009 The N-heterocyclic carbenes (NHC) now hold a preferred-ligand status in organic and organometallic chemistry. Their role in catalysis continues to grow. When the editorial staff at the Beilstein Journal of Organic Chemistry contacted me to act as a guest editor for the thematic series “N-Heterocyclic carbenes”, I was more than happy to accept what ...
openaire +4 more sources
Фармацевтичний журнал, 2019 Among various heterocyclic systems, the derivatives of five-membered heterocycles are of special interest. Most of the above mentioned heterocycles are treatred as so-called privileged structures in modern medicinal chemistry.
І. V. Drapak
doaj +1 more source
Rhodium(II)-catalyzed stereocontrolled synthesis of 2-tetrasubstituted saturated heterocycles from 1-Sulfonyl-1,2,3-triazoles [PDF]
, 2014 Rhodium(II) acetate catalyzes the denitrogenative transformation of 4-substituted 1-sulfonyl-1,2,3-triazoles with pendent allyl and propargyl ethers and thioethers to onium ylides that undergo [2,3]-sigmatropic rearrangement to give 2-tetrasubstituted ...
Boyer, Alistair
core +1 more source
Quantum computation of $π\to π^*$ and $n \to π^*$ excited states of aromatic heterocycles [PDF]
arXiv, 2023 The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on IBM superconducting quantum computers, focusing on active spaces of $\pi \to \pi^*$ and $n \to \pi^*$ excitations.
arxiv
Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry [PDF]
Phys. Chem. Chem. Phys. 18, 20168 (2016), 2019 The photodynamic properties of molecules determine their ability to survive in harsh radiation environments. As such, the photostability of heterocyclic aromatic compounds to electromagnetic radiation is expected to have been one of the selection pressures influencing the prebiotic chemistry on early Earth.
arxiv +1 more source
CHIMIA, 2023 4-Membered heterocycles are low molecular weight polar scaffolds with intriguing potential for drug discovery. Despite their unquestionable value, methods to access such heterocycles remain scant.
Juan J. Rojas, James A. Bull
doaj +1 more source
Cycloamination strategies for renewable N-heterocycles
Green Chemistry, 2020 Efficient amination strategies for synthesis of N-heterocycles from functional molecules (bottom-up) or from biomass (top-down) via sustainable C–N/C–X bond chemistry.
Hu Li +4 more
semanticscholar +1 more source