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Deltahedral Organo‐Zintl Superhalogens
Author(s) -
Reddy G. Naaresh,
Parida Rakesh,
Chakraborty Arindam,
Giri Santanab
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201802713
Subject(s) - chemistry , zintl phase , ion , cluster (spacecraft) , crystallography , molecular orbital , density functional theory , atomic orbital , alkali metal , computational chemistry , atomic physics , molecule , crystal structure , physics , organic chemistry , quantum mechanics , computer science , programming language , electron
Zintl ions constitute a special type of naked anionic clusters, mainly consisting of Group 13, 14, and 15 elements of the Periodic Table. Due to the presence of multiple negative ions, the chemistry of Zintl ions is unique. They not only form Zintl phases with alkali and alkaline‐earth metal cations, but also form organo‐Zintl clusters with distinct properties. By first‐principles calculations based on density functional theory, we have designed a new deltahedral organo‐Zintl cluster with Ge 9 4− as the core and aromatic heterocyclic compounds as ligands. Calculations on such complexes show that they form a special class of system known as a superhalogen (SH), with a high vertical detachment energy of 4.9 eV. The density of states (DOS), partial DOS, and different molecular orbitals give additional information about the bonding features of the complexes.