Non-intersecting ring currents in [12]infinitene

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Abstract

The aromaticity of the newly synthesized [12]infinitene is addressed via analysis of the magnetically induced current density and the induced magnetic field.

Abstract

The aromaticity of the newly synthesized [12]infinitene is addressed via analysis of the magnetically induced current density and the induced magnetic field. Our calculations reveal that [12]infinitene responds to an external magnetic field by creating two current-density pathways that flow diatropically along the edges of the molecule. The current-density pathways do not intersect. The entire structure is completely shielded suggesting that the infinitene molecule is aromatic, contrary to what the Möbius rule for twisted annulene structures predicts. We also studied the dication of [12]infinitene, which sustains two paratropic ring currents flowing along the edges. The space between the stacked rings at the crossing point is shorter for the dication as compared to the neutral molecule. Hence, a strong through-space current density appears at the crossing point of π–π stacked rings.

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

Stefan Grimme, Jens Antony, Stephan Ehrlich … (2010)

The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise specific dispersion coefficients and cutoff radii that are both computed from first principles. The coefficients for new eighth-order dispersion terms are computed using established recursion relations. System (geometry) dependent information is used for the first time in a DFT-D type approach by employing the new concept of fractional coordination numbers (CN). They are used to interpolate between dispersion coefficients of atoms in different chemical environments. The method only requires adjustment of two global parameters for each density functional, is asymptotically exact for a gas of weakly interacting neutral atoms, and easily allows the computation of atomic forces. Three-body nonadditivity terms are considered. The method has been assessed on standard benchmark sets for inter- and intramolecular noncovalent interactions with a particular emphasis on a consistent description of light and heavy element systems. The mean absolute deviations for the S22 benchmark set of noncovalent interactions for 11 standard density functionals decrease by 15%-40% compared to the previous (already accurate) DFT-D version. Spectacular improvements are found for a tripeptide-folding model and all tested metallic systems. The rectification of the long-range behavior and the use of more accurate C(6) coefficients also lead to a much better description of large (infinite) systems as shown for graphene sheets and the adsorption of benzene on an Ag(111) surface. For graphene it is found that the inclusion of three-body terms substantially (by about 10%) weakens the interlayer binding. We propose the revised DFT-D method as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

Florian Weigend, Reinhart Ahlrichs (2005)

Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The latter were obtained by (partly) modifying bases developed previously. A large set of more than 300 molecules representing (nearly) all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table. Quantities investigated were atomization energies, dipole moments and structure parameters for Hartree-Fock, density functional theory and correlated methods, for which we had chosen Møller-Plesset perturbation theory as an example. Finally recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.

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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David Tew, Nicholas Handy (2004)

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Author and article information

Contributors

Mesías Orozco-Ic: (View ORCID Profile)

Dage Sundholm: (View ORCID Profile)

Journal

Journal ID (publisher-id): PPCPFQ

Title: Physical Chemistry Chemical Physics

Abbreviated Title: Phys. Chem. Chem. Phys.

Publisher: Royal Society of Chemistry (RSC)

ISSN (Print): 1463-9076

ISSN (Electronic): 1463-9084

Publication date Created: March 16 2022

Publication date (Electronic): 2022

Volume: 24

Issue: 11

Pages: 6404-6409

Affiliations

[1 ]Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, FIN-00014 Helsinki, Finland

[2 ]Research School of Chemistry and Applied Biomedical Sciences, National Research Tomsk Polytechnic University, Tomsk 634050, Russia

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DOI: 10.1039/D2CP00637E

PubMed ID: 35262148

SO-VID: 9b35eb9c-8344-46de-88d0-c2b6f0252bd2

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http://creativecommons.org/licenses/by/3.0/

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Non-intersecting ring currents in [12]infinitene

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Most cited references 46

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

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