Results 61 to 70 of about 5,976 (269)

Evaluation of the Aromaticity of a Non-Planar Carbon Nano-Structure by Nucleus-Independent Chemical Shift Criterion: Aromaticity of the Nitrogen- Doped Corannulene [PDF]

Journal of Nanostructures, 2014
Substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at MP2/6-31G(d) level of theory.
A. Reisi-Vanani, L. Alihoseini
doaj   +1 more source

Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation

, 2005
Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4) compounds.
Aromaticity, Chako S., Chandra A. K., Chen Z., Curioni A., Curioni A., Datta A., De Proft F., De Proft F., For, Fowler P. W., Fowler P. W., Geerlings P., Haskal E. I., Havenith R. W. A., Hohenberg K., Kido J., Krishnamurty S., Kumar V., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Li X., Li X., Lowdin P. O., Lowdin P. O., Mendez F., Nembach E., Nguyen L. T., Parr R. G., Parr R. G., Parr R. G., Parr R. G., Parr R. G., Pearson R. G., Pearson R. G., Pearson R. G., Perdew J. P., Ritter S. K., Roy R. K., Schmidt M. W., Shetty S., Shetty S., Tang J. X., Yang W., Yang W., Zhai H. J., Zhai H. J., Zhang Y.   +52 more
core   +1 more source

Extraordinary Redox Activities in Ladder-Type Conjugated Molecules Enabled by B ← N Coordination-Promoted Delocalization and Hyperconjugation. [PDF]

, 2018
The introduction of B ← N coordinate bond-isoelectronic to C-C single bond-into π-systems represents a promising strategy to impart exotic redox and electrochromic properties into conjugated organic molecules and macromolecules. To achieve both reductive
Barker, Kayla P, Chen, Teresa L, Fang, Lei, Ji, Xiaozhou, Klivansky, Liana M, Liu, Yi, Mu, Anthony U, You, Di, Zhu, Congzhi   +8 more
core   +7 more sources

Antiaromaticity Gain Activates Tropone and Nonbenzenoid Aromatics as Normal-Electron-Demand Diels-Alder Dienes.

Organic Letters, 2020
We propose a carbonyl umpolung strategy for activating tropone as a normal-electron-demand Diels-Alder diene. Tropone has low reactivity for Diels-Alder reactions because of its [4n+2] π-aromaticity. Conversion of the carbonyl group into a hydrazone ion (
L. Karas, Adam Campbell, I. Alabugin, J. Wu   +3 more
semanticscholar   +1 more source

Recent Advances in Antiaromatic Metallacycles Through Computational Chemistry Methods

Chemistry
In recent years, antiaromatic compounds have gained significant attention in optoelectronic materials, catalytic synthesis, and biomedicine due to their unique electronic structures and properties, emerging as a research frontier in organic chemistry ...
Lvming Zhu, Yarong Wang, Yang Li
doaj   +1 more source

Photoswitchable dynamic conjugate addition-elimination reactions as a tool for light-mediated click and clip chemistry

Nature Communications, 2023
Phototriggered click and clip reactions can endow chemical processes with high spatiotemporal resolution and sustainability, but are challenging with a limited scope.
Hanwei Lu, Hebo Ye, Meilan Zhang, Zimu Liu, Hanxun Zou, Lei You   +5 more
doaj   +1 more source

Large-scale first principles configuration interaction calculations of optical absorption in boron clusters [PDF]

, 2012
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra.
Shinde, Ravindra, Shukla, Alok
core   +1 more source

Mesomerism, Ring & Substituent Effects, A Computational Chemistry Experiments [PDF]

, 2016
International audienceThe introduction of computational chemistry experiments for undergraduate students in sciences can really facilitate knowledge acquisition. It can make consistent various concepts in chemistry without a lengthy experimental protocol
Carissan, Yannick, Goudard, Nicolas, Hagebaum-Reignier, Denis, Humbel, Stéphane, Khatmi, Djameleddine   +4 more
core   +4 more sources

Electron-driven proton transfer relieves excited-state antiaromaticity in photoexcited DNA base pairs†

Chemical Science, 2020
The Watson–Crick A·T and G·C base pairs are not only electronically complementary, but also photochemically complementary. Upon UV irradiation, DNA base pairs undergo efficient excited-state deactivation through electron driven proton transfer (EDPT ...
L. Karas, Chia-Hua Wu, H. Ottosson, J. Wu   +3 more
semanticscholar   +1 more source

Synthesis of Conjugated Linear and Cyclic Polyynes by Selective Alkyne Metathesis

Angewandte Chemie, Volume 138, Issue 17, 20 April 2026.
The formation of polyynes with an odd number of conjugated triple bonds is challenging, particularly for complex architectures since most established methods rely on irreversible C–C bond‐forming reactions. To address this, we have developed the synthesis of triynes via alkyne metathesis.
Julien Escudero, Jonathan Long, Dylan Bouëtard, Jennifer Morvan, Mehdi Koohgard, Angelika Neitzel, Dirk Bockfeld, Shedrack Nwachukwu, Thierry Roisnel, Rik R. Tykwinski, Matthias Tamm, Marc Mauduit, Yann Trolez   +12 more
wiley   +2 more sources