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Theoretical study of [XN6]2−(X = O, S, Se, Te) systems

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
418
Identifiers
DOI: 10.1016/j.cplett.2005.10.108
Disciplines
  • Chemistry

Abstract

Abstract A series of [XN 6] 2− (X = O, S, Se, Te) compounds have been examined with ab initio and density functional theory (DFT) methods. The five-membered nitrogen ring series of structures are global minima for all singlet [XN 6] 2− systems. Kinetic analysis shows that the five-membered nitrogen ring [XN 6] 2− (X = S, Se, Te) species may exist or be characterized due to their significant dissociation barriers (22.2–30.4 kcal/mol). Nucleus-independent chemical shifts (NICS) criteria and the presence of (4 n + 2) number of π-electrons confirmed that some five-, six- and seven-membered rings in their structures exhibit characteristics of aromaticity.

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