Results 91 to 100 of about 5,976 (269)

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

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

Structural Characterization and Reactivity of a Room Temperature-Stable, Antiaromatic Cyclopentadienyl Cation Salt [PDF]

, 2023
Yannick Schulte, Christoph Wölper, Susanne M. Rupf, Moritz Malischewski, Gebhard Haberhauer, Stephan Schulz   +5 more
openalex   +1 more source

Excited-state proton transfer relieves antiaromaticity in molecules

Proceedings of the National Academy of Sciences of the United States of America, 2019
Significance Excited-state proton transfer (ESPT) is universally recognized as a reaction that relaxes the energy of a photoexcited organic compound. It is commonly found in many light-driven processes. Here we identify decisive principles underlying why
Chia-Hua Wu, L. Karas, H. Ottosson, J. Wu   +3 more
semanticscholar   +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

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

Tuning of the Optical Properties of Cis‐ and Trans‐Bis‐Tetrazo[1,2‐b]indazoles Guided by Predictive DFT: An Isomer Story

Advanced Optical Materials, Volume 14, Issue 16, 24 April 2026.
We report the synthesis and properties of novel N‐rich polyaromatics (cis‐ and trans tetrazo[1,2‐b]indazoles). Following a density functinal theory (DFT)‐guided molecular engineering, we introduced substituents at various positions. The effect of these substituents on the spectroscopic/redox properties was fully rationalized by DFT.
Louis Lemetayer, Guillaume Le Breton, Asmae Bousfiha, Marie Cordier, Yoann Rousselin, Hélène Cattey, Jean‐Cyrille Hierso, Julien Roger, Paul Fleurat‐Lessard, Pierre‐Antoine Bouit   +9 more
wiley   +1 more source

Development of Aromaticity‐Tunable Meso‐Edited Phthalocyanine Derivatives

ChemistryEurope, Volume 4, Issue 4, April 2026.
Phthalocyanines show remarkable visible‐near‐infrared (NIR) photophysical properties, but their structural diversity is limited. This work reports the synthesis of various meso‐edited phthalocyanine‐metal complexes via deprotonative macrocyclization. These macrocycles exhibit 16π‐antiaromaticity, 17π‐radical character, and 18π‐aromaticity depending on ...
Taiga Saito, Yuta Takiya, Naoyuki Toriumi, Masanobu Uchiyama   +3 more
wiley   +1 more source

Hyperconjugation in Carbocations, a BLW Study with DFT approximation [PDF]

, 2014
International audienceThe geometry of ethyl cation is discussed, and the hyperconjugation effect in carbocations is evaluated at the B3LYP/6-311G(d) level. The Block Localized Wavefunction (BLW) method is used for all evaluations of the hyperconjugation,
Alamiddine, Zakaria, Humbel, Stéphane
core   +3 more sources

antiaromatic compounds

, 2014
Citation: 'antiaromatic compounds' 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.A00382 • 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