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
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Antiaromaticity in molecular assemblies and materials. [PDF]
Chem SciAntiaromatic rings can be assembled into discrete or polymeric assemblies to explore emerging properties. This perspective compares antiaromatic rings as potential building blocks and covers reported antiaromatic ring assemblies.
Lavendomme R, Yamashina M.
europepmc +3 more sources
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 +4 more
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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 +3 more
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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. +2 more
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Cyclo[48]carbon—Evaluation of Its Inherent Magnetic Behavior and Anisotropy from DFT Calculations
ChemistryCyclo[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 +1 more
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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 +4 more
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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 +5 more
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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 +3 more
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Competition Between Sextet Aromaticity and Cyclobutadiene Antiaromaticity within the Same Molecule: Location is Important [PDF]
, 2021 The interplay between aromaticity and antiaromaticity is maximized in [n]phenylenes. In their smaller isomer sets, some isomers can be aromatic while others can be antiaromatic.
Dias, Jerry Ray
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