Results 71 to 80 of about 2,216 (186)

Storing the wisdom: chemical concepts and chemoinformatics [PDF]

, 2015
The purpose of the paper is to examine the nature of chemical concepts, and the ways in which they are applied in chemoinformatics systems. An account of concepts in philosophy and in the information sciences leads to an analysis of chemical concepts ...
Ash, Ash, Ash, Ash, Atkins, Babaev, Badger, Barnard, Batchelor, Bawden, Bonchev, Bottle, Broughton, Buntrock, Chalmers, Crum Brown, Currano, Currano, Currano, Foskett, Garratt, Gilat, Hale, Hjørland, King, Knight, Krygowski, Lancaster, Lawson, Leach, Lewis, Loftus, Lynch, Margolis, Marradi, Maxwell, Meadows, Mitchell, Ney, Olis, Parsons, Peacocke, Rice, Ritter, Rouvray, Rouvray, Scerri, Scerri, Smith, Taber, Twiss-Brooks, Van Loocke, Villaveces, Vincent, Wagner, Walker, Weitz, Zhang   +57 more
core   +2 more sources

Exploring the World of Double Nanohoops

Angewandte Chemie International Edition, Volume 65, Issue 6, 2 February 2026.
As two conjugated nanohoops covalently linked by a central unit, double nanohoops are a relatively new class of strained nanocarbons with different properties to single nanohoops. This review gives an overview of all reported double nanohoops, categorizing their structures, syntheses, and discussing properties and applications. Creativity and synthetic
Luisa Rzesny, Philipp Seitz, Birgit Esser   +2 more
wiley   +1 more source

antiaromaticity

, 2008
Citation: 'antiaromaticity' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.AT06987 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source

Highly Electron‐Donating Antiaromatic N,N′‐Dimethyldiazaporphyrins via Reductive Dimethylation

ChemistryEurope
Ni(II) N,N′‐dimethyl‐5,15‐diazaporhyrins are efficiently prepared through reductive dimethylation of 5,15‐diazaporphyrin Ni(II) complexes with sodium dispersion in the presence of dimethyl sulfate.
Kohei Ohtake, Hideaki Takano, Hiroshi Shinokubo   +2 more
doaj   +1 more source

Interpreting Aromaticity and Antiaromaticity through Bifurcation Analysis of the Induced Magnetic Field

ChemistryOpen, 2019
In all molecules, a current density is induced when the molecule is subjected to an external magnetic field. In turn, this current density creates a particular magnetic field.
Dr. Ricardo Pino‐Rios, Prof. Gloria Cárdenas‐Jirón, Prof. Lina Ruiz, Prof. William Tiznado   +3 more
doaj   +1 more source

Reversal of Clar's Aromatic‐Sextet Rule in Ultrashort Single‐End‐Capped [5,5] Carbon Nanotubes

ChemistryOpen, 2020
The three‐fold HOMO‐LUMO gap oscillation, typical of finite length armchair carbon nanotubes (CNT), has a major effect on the magnetic response of ultrashort, single‐end‐capped [5,5] carbon nanotubes to a perturbing magnetic field parallel to the main ...
Dr. Guglielmo Monaco, Prof. Emeritus Lawrence T. Scott, Prof. Riccardo Zanasi   +2 more
doaj   +1 more source

Nuclear spin selective alignment of ethylene and analogues [PDF]

, 2011
We investigate the alignment of ethylene and of some of its analogues via short, non-resonant laser pulses and show that it depends crucially on the nuclear spin of the molecules. We calculate the time-dependent alignment factors of the four nuclear spin
Grohmann, Thomas, Leibscher, Monika
core   +1 more source

Aromaticity‐Switchable Tetraoxa[8]circulenes as Anode Materials for Sodium‐Ion Batteries

ChemistryEurope, Volume 4, Issue 2, February 2026.
Aromaticity‐based electrode materials have received substantial interest in recent years. Herein, a naphtho‐tetraoxa[8]circulene (N‐TOC) is introduced, its electrochemical performance is investigated, and its charge‐storage mechanism through aromaticity switching described by computational calculations.
Patrick W. Fritz, Mingliang Liu, Miroslava Nedyalkova, Timur Ashirov, Dominika Baster, Marco Lattuada, Mario El Kazzi, Ali Coskun   +7 more
wiley   +1 more source

Trapping an Aryl‐substituted Borete Intermediate in Catalyst‐free 1,5‐Diborocine Synthesis

European Journal of Inorganic Chemistry, Volume 29, Issue 4, February 1, 2026.
A transient aryl‐substituted borete was trapped as its adduct with 4‐(dimethylamino)pyridine (dmap) and fully characterised. While the dmap adduct is highly kinetically stable, the free borete could not be observed in the absence of dmap. Density‐functional calculations support a rapid dimerisation of the borete via (4 + 4) cycloaddition, yielding a 1 ...
Douglas Turnbull, Marc‐André Légaré
wiley   +1 more source

Quantifying the Electrophilicity of 9(10H)‐Phenanthrenone‐ and 1‐Acenaphthenone‐Derived α, β‐Unsaturated Ketones

Journal of Physical Organic Chemistry, Volume 39, Issue 2, February 2026.
The electrophilicities (Mayr E) of the α, β‐unsaturated ketones A and B were determined by kinetic studies of their reactions with carbanions (reference nucleophiles) in DMSO at 20°C. The different reactivities of A and B were rationalized by DFT calculations.
Christoph Gross, Jan Brossette, Luc Schellmann, Peter Mayer, Hendrik Zipse, Armin R. Ofial   +5 more
wiley   +1 more source