Results 51 to 60 of about 132,796 (171)
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
Strategies for the Synthesis of Cyclic Ethers of Marine Natural Products
, 2013 This account describes our studies on the synthesis of natural products that contain cyclic ethers in their structures. An overview of the main methodologies is presented and several total syntheses developed by the group are described.
T. Martín, J. Padrón, V. Martín
semanticscholar +1 more source
E-Journal of Chemistry, 2010 Some more new bioactive fluorine heterocyclic systems containing sulfur and nitrogen as six-membered rings such as; N,Nʼ-disubstituted-thiobarbituric acid, 3-thioxo-1,2,4-triazino[5,6-b]indole, 3-sulfanilamido-1,2,4-triazino[5,6-b]indole and 2 ...
Reda M. Abdel-Rahman +2 more
doaj +1 more source
Benzoxetes and Benzothietes ¾ Heterocyclic Analogues of Benzocyclobutene
Molecules, 2012 Benzo-condensed four-ring heterocycles, such as benzoxetes 1 and benzothietes 3 represent multi-purpose starting compounds for the preparation of various higher heterocyclic ring systems.
Herbert Meier
doaj +1 more source
Molecules, 2020 Although the hormone independent cytotoxic activity of several estradiol derivatives endowed with a simple substituent at C-2 has been reported so far, 2-heterocyclic and 2,3-condensed analogs are less investigated from both synthetic and pharmacological
Barnabás Molnár +4 more
doaj +1 more source
Molecular Split-Ring Resonators Based on Metal String Complexes [PDF]
J. Phys. Chem. C 118, 3766 (2014), 2014 Metal string complexes or extended metal atom chains (EMACs) belong to a family of molecules that consist of a linear chain of directly bonded metal atoms embraced helically by four multidentate organic ligands. These four organic ligands are usually made up of repeating pyridyl units, single-nitrogen-substituted heterocyclic annulenes, bridged by ...
arxiv +1 more source
Molecules, 2020 Benzoxaboroles emerged recently as molecules of high medicinal potential with Kerydin® (Tavaborole) and Eucrisa® (Crisaborole) currently in clinical practice as antifungal and anti-inflammatory drugs, respectively. Over a dozen of 3-amino benzoxaboroles,
Dorota Wieczorek +6 more
doaj +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
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
Dimerisation, rhodium complex formation and rearrangements of N-heterocyclic carbenes of indazoles
Beilstein Journal of Organic Chemistry, 2014 Deprotonation of indazolium salts at low temperatures gives N-heterocyclic carbenes of indazoles (indazol-3-ylidenes) which can be trapped as rhodium complexes (X-ray analysis).
Zong Guan +4 more
doaj +1 more source