Results 41 to 50 of about 2,216 (186)

Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on cyclopentadienyl radical and cobaltocene [PDF]

Journal of the Serbian Chemical Society, 2015
The aromatic/antiaromatic behavior of the cyclopentadienyl anion (Cp-), bis(η5-cyclopentadienyl)iron(II) (Fe(Cp)2), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp∙) and bis(η5-cyclopentadienyl)cobalt(II) (Co(Cp)2) has ...
Anđelković Ljubica, Perić Marko, Zlatar Matija, Gruden-Pavlović Maja   +3 more
doaj   +1 more source

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

Evolution in the structural and bonding properties of Aluminum-Lithium clusters

, 2003
We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular dynamics within the
Chacko, S., Kanhere, D. G., Paranjape, V. V.   +2 more
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

Cyclo[48]carbon—Evaluation of Its Inherent Magnetic Behavior and Anisotropy from DFT Calculations

Chemistry
Cyclo[48]carbon (C48) exhibits an aesthetically pleasant structure featuring a cyclic polyyne, and it serves as a prototypical medium-sized ring that moves us towards an understanding of its overall magnetic behavior in a challenging molecular shape ...
Peter L. Rodríguez-Kessler, Alvaro Muñoz-Castro   +1 more
doaj   +1 more source

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices [PDF]

, 2010
Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter ...
Bultinck, Patrick, Heyndrickx, Wouter, Matito, Eduard, Salvador, Pedro, Sola, Miquel   +4 more
core   +1 more source

Substrate‐Selective Temperature‐Controlled Synthesis of Thiophene Derivatives at Interfaces

Angewandte Chemie, Volume 138, Issue 6, 2 February 2026.
The deposition of a dithiophene derivative on Ag(111) at room temperature followed by annealing gives rise to molecular wires, whereas the adsorption of the same precursor on a hot substrate affords the formation of benzotrithiophene species. Abstract The temperature‐controlled transformation of organic molecules at interfaces is an incipient yet ...
Elena Pérez‐Elvira, Ana Barragán, Diego J. Vicent, Óscar Jóver, Aurelio Gallardo, Alba García‐Frutos, Lenka Černa, Koen Lauwaet, José Santos, Josefina Perles, José M. Gallego, Rodolfo Miranda, José I. Urgel, Jonas Björk, Marco Di Giovannantonio, Nazario Martín, David Écija   +16 more
wiley   +2 more sources

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

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

Predicting the reducing power of organic super electron donors [PDF]

, 2016
The utilization of computational methods to predict reactivity is an increasingly useful tool for chemists to save time and materials by screening compounds for desirable reactivity prior to testing in the laboratory.
Anderson, Greg M, Cameron, Iain, Murphy, John A., Tuttle, Tell   +3 more
core   +1 more source