Angew Chem Int Ed EnglDative bonds are an integral, albeit underappreciated, part of the theory of chemical bonds. In their resonant form they can bring a surprising stability to a novel family of rings with multiple hyper/hypo‐valent elements. Abstract The dative bond is an often underappreciated entity in the theory of chemical interactions, despite its explanatory and ...
Kozuch S.
europepmc +3 more sources
The (Anti)aromatic Properties of Cyclo[n]Carbons: Myth or Reality? [PDF]
J Comput ChemSmall neutral cyclo[n]carbons (n < 24) possess only weak aromatic or antiaromatic character, with low stabilization energies and moderate electron delocalization, while the characteristics of larger systems allow them to be classified as non‐aromatic.
Stasyuk OA +4 more
europepmc +2 more sources
How does aromaticity rule the thermodynamic stability of hydroporphyrins? [PDF]
, 2011 Several measures of aromaticity including energetic, magnetic, and electron density criteria are employed to show how aromatic stabilization can explain the stability sequence of hydroporphyrins, ranging from porphin to octahydroporphin, and their ...
Bultinck, Patrick +5 more
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From Static to Dynamic: Electron Density of HOMO at Biaryl Linkage Controls the Mechanism of Hole Delocalization [PDF]
, 2018 In order to extend the physical length of hole delocalization in a molecular wire, chromophores of increasing size are often desired. However, the effect of size on the efficacy and mechanism of hole delocalization remains elusive.
Ivanov, Maxim V. +2 more
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Complete spectrum of the infinite-$U$ Hubbard ring using group theory [PDF]
, 2014 We present a full analytical solution of the multiconfigurational strongly-correlated mixed-valence problem corresponding to the $N$-Hubbard ring filled with $N-1$ electrons, and infinite on-site repulsion.
Alessandro Soncini +5 more
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HuLiS, a program to teach mesomerism and more [PDF]
, 2016 International audienceThe HuLiS program is presented as a tool to decompose a delocalized wave function as a linear combination of localized electronic structures. The principles of the energy based HL-CI and the overlap based schemes HL-P are developed.
Carissan, Yannick +3 more
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Topology and stability of conjugated hidrocarbons. The dependence of total p-electron energy on molecular topology [PDF]
Journal of the Serbian Chemical Society, 2005 In spite of the fact that research on the mathematical properties of the total p-electron energy E (as computed by means of the Hückel molecular orbital approximation) started already in the 1940s, many results in this area have been obtained also in the
IVAN GUTMAN
doaj
Design of fullerene-based biomarker for detection of lead impurities
ICT Express, 2016 The fullerene-based molecular junction in a device configured for sensor applications in medical diagnostics has been evaluated in this study. The presence of highly carcinogenic agents such as lead is detected using this molecular device, which is ...
Milanpreet Kaur +3 more
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The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients. [PDF]
, 2019 We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the solute.
Briggs W. L. +7 more
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The Green’s function for the Hückel (tight binding) model [PDF]
, 2018 Applications of the Huckel (tight binding) model are ubiquitous in quantum chemistry and solid state physics. The matrix representation of this model is isomorphic to an unoriented vertex adjacency matrix of a bipartite graph, which is also the Laplacian
Hoffmann, Roald +3 more
core +1 more source