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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 107, 2009 - Issue 23-24
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Original Articles

Comparison of ring currents evaluated consistently at density functional and Hartree–Fock levels

Remco W.A. Havenith Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The NetherlandsCorrespondence[email protected]
,
Anthony J.H.M. Meijer Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, UK
,
Benjamin J. Irving Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, UK
&
Patrick W. Fowler Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, UK
Pages 2591-2600 | Received 09 Oct 2009, Accepted 28 Oct 2009, Published online: 19 Dec 2009

Citations (28)

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P.W. FOWLER, C.M. GIBSON & E.L. NIGHTINGALE. (2013) Aromaticity of Benzenoid-Borazinoid Hybrids: Current Maps for Hetero-Graphenes. Polycyclic Aromatic Compounds 33:1, pages 72-81.
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Articles from other publishers (27)

Patrick W Fowler & Cate S Anstöter. (2024) Tuning (Anti)Aromaticity: Variations on the [8]‐Circulene Framework. ChemPhysChem 25:7.
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Ana V. Cunha, Francesca Milocco, Edwin Otten & Remco W. A. Havenith. (2024) Changes in aromaticity of spin-crossover complexes: a signature for non-innocent ligands. Dalton Transactions 53:6, pages 2789-2796.
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Igor Rončević, Freddie J. Leslie, Max Rossmannek, Ivano Tavernelli, Leo Gross & Harry L. Anderson. (2023) Aromaticity Reversal Induced by Vibrations in Cyclo[16]carbon. Journal of the American Chemical Society 145:49, pages 26962-26972.
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Peter B. Karadakov & Tom Riley. (2023) The Effect of Hydrogenation on the Contest between Aromaticity and Antiaromaticity in Norcorrole. Chemistry – A European Journal 29:12.
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M. Cather Simpson & Nina I. Novikova. 2022. Fundamentals of Porphyrin Chemistry. Fundamentals of Porphyrin Chemistry 505 586 .
Patrick W. Fowler & Remco W.A. Havenith. (2021) Per iodoannulenes: A Generalized Annulene-within-an-Annulene Paradigm for Combined σ and π Ring Currents . The Journal of Physical Chemistry A 125:29, pages 6374-6383.
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Guglielmo Monaco, Francesco F. Summa & Riccardo Zanasi. (2020) Program Package for the Calculation of Origin-Independent Electron Current Density and Derived Magnetic Properties in Molecular Systems. Journal of Chemical Information and Modeling 61:1, pages 270-283.
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Georgia Prokopiou, Jochen Autschbach & Leeor Kronik. (2020) Assessment of the Performance of Optimally Tuned Range‐Separated Hybrid Functionals for Nuclear Magnetic Shielding Calculations. Advanced Theory and Simulations 3:8.
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Cate S. Anstöter, Christopher M. Gibson & Patrick W. Fowler. (2020) Modelling aromatisation of (BN) n H 2n azabora-annulenes . Physical Chemistry Chemical Physics 22:28, pages 15919-15925.
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Guglielmo Monaco, Emeritus Lawrence T. Scott & Riccardo Zanasi. (2020) Reversal of Clar's Aromatic‐Sextet Rule in Ultrashort Single‐End‐Capped [5,5] Carbon Nanotubes. ChemistryOpen 9:5, pages 616-622.
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Guglielmo Monaco & Riccardo Zanasi. (2019) Magnetically Induced Current Density Spatial Domains. The Journal of Physical Chemistry A 123:8, pages 1558-1569.
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Isaac Benkyi & Dage Sundholm. (2018) Aromatic Pathways in Porphycene Derivatives Based on Current-Density Calculations. The Journal of Physical Chemistry A 123:1, pages 284-292.
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Joseph ClarkePatrick W. FowlerScott Gronert & James R. Keeffe. (2016) Effect of Ring Size and Migratory Groups on [1, n ] Suprafacial Shift Reactions. Confirmation of Aromatic and Antiaromatic Transition-State Character by Ring-Current Analysis . The Journal of Organic Chemistry 81:19, pages 8777-8788.
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Guglielmo Monaco & Riccardo Zanasi. (2016) The making of ring currents. Physical Chemistry Chemical Physics 18:17, pages 11800-11812.
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Paolo Della Porta, Riccardo Zanasi & Guglielmo Monaco. (2015) Hydrogen–hydrogen bonding: The current density perspective. Journal of Computational Chemistry 36:10, pages 707-716.
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Guglielmo Monaco, Paolo Della Porta, Mirosław Jabłoński & Riccardo Zanasi. (2015) Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems. Physical Chemistry Chemical Physics 17:8, pages 5966-5972.
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Patrick W. Fowler, Christopher M. Gibson & David E. Bean. (2014) Writing with ring currents: selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 470:2163, pages 20130617.
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Christopher M. Gibson & Patrick W. Fowler. (2014) Aromaticity of caffeine, xanthine and the dimethyl xanthines. Tetrahedron Letters 55:13, pages 2078-2081.
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Karol Kaszuba, Pekka A. Postila, Oana Cramariuc, Marcin Sarewicz, Artur Osyczka, Ilpo Vattulainen & Tomasz Róg. (2013) Parameterization of the prosthetic redox centers of the bacterial cytochrome bc 1 complex for atomistic molecular dynamics simulations. Theoretical Chemistry Accounts 132:6.
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Júlio S. Rebouças & Brian R. James. (2013) Molecular Recognition Using Ruthenium(II) Porphyrin Thiol Complexes as Probes. Inorganic Chemistry 52:2, pages 1084-1098.
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Jun-ichi Aihara, Yuto Nakagami, Rika Sekine & Masakazu Makino. (2012) Validity and Limitations of the Bridged Annulene Model for Porphyrins. The Journal of Physical Chemistry A 116:47, pages 11718-11730.
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Masaru Kon‐no, John Mack, Nagao Kobayashi, Masahiko Suenaga, Kenji Yoza & Teruo Shinmyozu. (2012) Synthesis, Optical Properties, and Electronic Structures of Fully Core‐Modified Porphyrin Dications and Isophlorins. Chemistry – A European Journal 18:42, pages 13361-13371.
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Guglielmo Monaco & Riccardo Zanasi. (2012) Three Contra-Rotating Currents from a Rational Design of Polycyclic Aromatic Hydrocarbons: altan -Corannulene and altan -Coronene . The Journal of Physical Chemistry A 116:36, pages 9020-9026.
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Heike Fliegl & Dage Sundholm. (2012) Aromatic Pathways of Porphins, Chlorins, and Bacteriochlorins. The Journal of Organic Chemistry 77:7, pages 3408-3414.
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Remco W. A. Havenith, Frank De Proft, Leonardus W. Jenneskens & Patrick W. Fowler. (2012) Relativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals. Physical Chemistry Chemical Physics 14:28, pages 9897.
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Rodrigo Ramírez-Tagle, Leonor Alvarado-Soto, Ramiro Arratia-Perez, Radovan Bast & Luis Alvarez-Thon. (2011) Probing the aromaticity of the [(HtAc)3(μ2-H)6], [(HtTh)3(μ2-H)6],+, and [(HtPa)3(μ2-H)6] clusters. The Journal of Chemical Physics 135:10.
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Xiaoquan Lu, Yong He, Jing Chen, Jinfeng Wang & Haicai Shi. (2010) Theoretical Study of the Inner Hydrogen Migration in the β-Substituted 5,10,15,20-Tetraphenylporphyrins. The Journal of Physical Chemistry A 114:48, pages 12731-12738.
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