Organo-Zintl Clusters [P7R4]: A New Class of Superalkalis

The Journal of Physical Chemistry Letters
Santanab GiriP Jena

Abstract

Zintl ions composed of Group 13, 14, and 15 elements are multiply charged cluster anions that form the building blocks of the Zintl phase. Superalkalis, on the other hand, are cationic clusters that mimic the chemistry of the alkali atoms. It is, therefore, counterintuitive to expect that Zintl anions can be used as a core to construct superalkalis. In this paper, using density functional theory, we show that this is indeed possible. The results are compared with calculations at the MP2 level of theory. A systematic study of a P7(3-) Zintl core decorated with organic ligands [R = Me, CH2Me, CH(Me)2 and C(Me)3] shows that the ionization energies of some of the P7R4 species are smaller than those of the alkali atoms and hence can be classified as superalkalis. This opens the door to the design and synthesis of a new class of superalkali moieties apart from the traditional ones composed of only inorganic elements.

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Citations

Apr 4, 2018·Chemical Communications : Chem Comm·Rakesh ParidaSantanab Giri
Aug 18, 2016·Physical Chemistry Chemical Physics : PCCP·G Naaresh Reddy, Santanab Giri
Aug 31, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Heejune Park, Giovanni Meloni
Apr 19, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Heejune Park, Giovanni Meloni
Sep 5, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Chelsea PriceGiovanni Meloni
Jan 27, 2019·Chemistry : a European Journal·Wei-Ming SunZhi-Ru Li
Apr 27, 2019·Chemistry : a European Journal·Wei-Ming Sun, Di Wu
Jul 12, 2019·Journal of Molecular Modeling·Rakesh ParidaSantanab Giri
Nov 16, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Heejune Park, Giovanni Meloni
May 25, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Wei-Ming SunZhi-Ru Li
Nov 24, 2016·The Journal of Chemical Physics·Wei-Ming SunZhi-Ru Li
Oct 7, 2018·Journal of Molecular Modeling·G Naaresh ReddySantanab Giri
Nov 15, 2020·Physical Chemistry Chemical Physics : PCCP·Dan YuWei-Ming Sun
Oct 23, 2020·The Journal of Chemical Physics·Celina Sikorska, Nicola Gaston
Mar 25, 2021·The Journal of Physical Chemistry. a·Ricardo Inostroza-RiveraSantanab Giri
Oct 19, 2020·Journal of Molecular Graphics & Modelling·Ambrish Kumar Srivastava
Jun 12, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Nikolay V TkachenkoAlexander I Boldyrev

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