Issue 18, 2008
From the journal:

Physical Chemistry Chemical Physics

Aromaticity in cyclic alkali clusters

Snehadrinarayan Khatua,a   Debesh R. Roy,a   Patrick Bultinck,b   Manish Bhattacharjee*a  and  Pratim K. Chattaraj*ac  

* Corresponding authors

a Department of Chemistry, Indian Institute of Technology, Kharagpur 721 302, India
E-mail: pkc@chem.iitkgp.ernet.in, mxb@iitkgp.ac.in
Fax: (+) 91-3222-255303

b Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), Gent, Belgium

c Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, India
E-mail: pkc@chem.iitkgp.ernet.in

Abstract

Density functional calculations on a hexagonal 1D sodium cluster and a 2D potassium cluster show that the M6 (M = Na, K) rings in the chain present in 3D [Na2MoO3L(H2O)2]n (1) and 2D [K2MoO3L(H2O)3]n (2) are aromatic in character according to the nucleus independent chemical shift (NICS) and multicenter bond indices (MCI) values. The NICS values at the center of the Na6 rings and at the cage center of the K6 rings are comparable to the corresponding values of their polyacene analogues in most cases. The stability and reactivity patterns of the M6 rings also follow a similar trend as their organic analogues.

Graphical abstract: Aromaticity in cyclic alkali clusters

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Article information

DOI
https://doi.org/10.1039/B718176K
Article type
Paper
Submitted
23 Nov 2007
Accepted
20 Feb 2008
First published
12 Mar 2008

Phys. Chem. Chem. Phys., 2008,10, 2461-2474

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Aromaticity in cyclic alkali clusters

S. Khatua, D. R. Roy, P. Bultinck, M. Bhattacharjee and P. K. Chattaraj, Phys. Chem. Chem. Phys., 2008, 10, 2461 DOI: 10.1039/B718176K

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