Issue 27, 2013
From the journal:

Dalton Transactions

Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters†

Jing Tong,a   Di Wu,b   Ying Li,b   Ying Wang*a  and  Zhijian Wu*a  

* Corresponding authors

a State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, P. R. China
E-mail: ywang_2012@ciac.jl.cn, zjwu@ciac.jl.cn

b Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, 130023, P. R. China

Abstract

A series of polynuclear superalkali cations C3X3Li3+, C3(NCN)3Li3+, C3X(NCN)2Li3+, C3[C(CN)2]3Li3+, C3(NCN)[C(CN)2]2Li3+, C3X[C(CN)2]2Li3+ (X = O, S, Se) and their corresponding neutral species were investigated by using the density functional theory. Except for C3Se3Li3, the ionization potentials for the studied neutral species are in the range of 2.52–3.75 eV, which are lower than the ionization potential of Cs atom (3.89 eV). For C3Se3Li3, although it has larger IP value of 4.51 eV than 3.89 eV of Cs, it is still less than IP = 5.39 eV of Li atom. Hence, they can be classified as superalkalies. In addition, the calculated results also indicated that besides the hyperlithiated configuration and segregated configuration, the excess electron may fully delocalize over various atoms (both center and ligands) in superalkalies. The present investigation gives hints to scientists that the search to a superatom can be extended by using more complicated cyclic (pseudo)oxocarbons as the central core of polynuclear superalkalies.

Graphical abstract: Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters

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Article information

DOI
https://doi.org/10.1039/C3DT50224D
Article type
Paper
Submitted
22 Jan 2013
Accepted
22 Apr 2013
First published
22 Apr 2013

Dalton Trans., 2013,42, 9982-9989

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Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters

J. Tong, D. Wu, Y. Li, Y. Wang and Z. Wu, Dalton Trans., 2013, 42, 9982 DOI: 10.1039/C3DT50224D

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