Literature DB >> 21909556

The gauge including magnetically induced current method.

Heike Fliegl1, Stefan Taubert, Olli Lehtonen, Dage Sundholm.   

Abstract

An overview of applications of the recently developed gauge including magnetically induced current method (GIMIC) is presented. The GIMIC method is used to obtain magnetically induced current densities in molecules. It provides detailed information about electron delocalization, aromatic character, and current pathways in molecules. The method has been employed in aromaticity studies on hydrocarbons, complex multi-ring organic nanorings, Möbius twisted molecules, inorganic and all-metal molecular rings and open-shell species. Recent studies on hydrogen-bonded molecules indicate that GIMIC can also be used to estimate hydrogen-bond strengths without fragmentation of the system. Preliminary results are presented on the applicability of GIMIC for investigating current transport in molecules attached to clusters simulating molecular conductivity measurements. Advantages and limitations of the GIMIC method are reviewed and discussed.

Entities:  

Year:  2011        PMID: 21909556     DOI: 10.1039/c1cp21812c

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  20 in total

1.  Excited-state proton transfer relieves antiaromaticity in molecules.

Authors:  Chia-Hua Wu; Lucas José Karas; Henrik Ottosson; Judy I-Chia Wu
Journal:  Proc Natl Acad Sci U S A       Date:  2019-09-25       Impact factor: 11.205

2.  Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization.

Authors:  Gleb V Baryshnikov; Nataliya N Karaush; Rashid R Valiev; Boris F Minaev
Journal:  J Mol Model       Date:  2015-05-06       Impact factor: 1.810

3.  Barrier-Lowering Effects of Baird Antiaromaticity in Photoinduced Proton-Coupled Electron Transfer (PCET) Reactions.

Authors:  Lucas J Karas; Chia-Hua Wu; Judy I Wu
Journal:  J Am Chem Soc       Date:  2021-10-21       Impact factor: 15.419

4.  Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene.

Authors:  R R Valiev; B F Minaev
Journal:  J Mol Model       Date:  2016-08-21       Impact factor: 1.810

5.  TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

Authors:  Sree Ganesh Balasubramani; Guo P Chen; Sonia Coriani; Michael Diedenhofen; Marius S Frank; Yannick J Franzke; Filipp Furche; Robin Grotjahn; Michael E Harding; Christof Hättig; Arnim Hellweg; Benjamin Helmich-Paris; Christof Holzer; Uwe Huniar; Martin Kaupp; Alireza Marefat Khah; Sarah Karbalaei Khani; Thomas Müller; Fabian Mack; Brian D Nguyen; Shane M Parker; Eva Perlt; Dmitrij Rappoport; Kevin Reiter; Saswata Roy; Matthias Rückert; Gunnar Schmitz; Marek Sierka; Enrico Tapavicza; David P Tew; Christoph van Wüllen; Vamsee K Voora; Florian Weigend; Artur Wodyński; Jason M Yu
Journal:  J Chem Phys       Date:  2020-05-14       Impact factor: 3.488

6.  Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes.

Authors:  Lukas N Wirz; Maria Dimitrova; Heike Fliegl; Dage Sundholm
Journal:  J Phys Chem Lett       Date:  2018-03-16       Impact factor: 6.475

7.  Doubly zwitterionic, di-reduced, highly electron-rich, air-stable naphthalenediimides: redox-switchable islands of aromatic-antiaromatic states.

Authors:  Sharvan Kumar; Jyoti Shukla; Kalyanashis Mandal; Yogendra Kumar; Ravi Prakash; Panch Ram; Pritam Mukhopadhyay
Journal:  Chem Sci       Date:  2019-05-21       Impact factor: 9.825

8.  Delocalization in Substituted Benzene Dications: A Magnetic Point of View.

Authors:  Mesías Orozco-Ic; Jorge Barroso; Rafael Islas; Gabriel Merino
Journal:  ChemistryOpen       Date:  2020-06-02       Impact factor: 2.911

9.  Planar tetracoordinate fluorine atoms.

Authors:  Gabriela Castillo-Toraya; Mesías Orozco-Ic; Eugenia Dzib; Ximena Zarate; Filiberto Ortíz-Chi; Zhong-Hua Cui; Jorge Barroso; Gabriel Merino
Journal:  Chem Sci       Date:  2021-04-08       Impact factor: 9.825

10.  Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity.

Authors:  Felix Plasser; Florian Glöcklhofer
Journal:  European J Org Chem       Date:  2021-05-05
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