Issue 33, 2011
From the journal:

Physical Chemistry Chemical Physics

Aromaticity in all-metal annular systems: the counter-ion effect†

Arindam Chakraborty,a   Santanab Giri,a   Soma Duley,a   Anakuthil Anoop,b   Patrick Bultinckc  and  Pratim K. Chattaraj*a  

* Corresponding authors

a Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur – 721 302, India
E-mail: pkc@chem.iitkgp.ernet.in

b Department of Chemistry, Indian Institute of Technology, Kharagpur – 721 302, India

c Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan, 9000 Ghent, Belgium

Abstract

The effect of counterions on the bonding, stability and aromaticity of trigonal dianion metal clusters has been analyzed through the behavior of various conceptual density functional theory based reactivity descriptors and the nucleus independent chemical shift calculated at different levels of theory, comprising one-determinant approaches and beyond (QCISD, CASSCF(8,8) and NEVPT2), for a proper benchmarking. Although several important insights into the counter-ion effects are obtained, much needs to be done in order to have a transparent idea therein.

Graphical abstract: Aromaticity in all-metal annular systems: the counter-ion effect

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Article information

DOI
https://doi.org/10.1039/C1CP21430F
Article type
Perspective
Submitted
05 May 2011
Accepted
31 May 2011
First published
26 Jul 2011

Phys. Chem. Chem. Phys., 2011,13, 14865-14878

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Aromaticity in all-metal annular systems: the counter-ion effect

A. Chakraborty, S. Giri, S. Duley, A. Anoop, P. Bultinck and P. K. Chattaraj, Phys. Chem. Chem. Phys., 2011, 13, 14865 DOI: 10.1039/C1CP21430F

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