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Homocatenation of Aluminum: Alkane‐like Structures of Li 2 Al 2 H 6 and Li 3 Al 3 H 8
Author(s) -
Gish J. Tyler,
Popov Ivan A.,
Boldyrev Alexander I.
Publication year - 2015
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.201500298
Subject(s) - isostructural , valence electron , density functional theory , valence (chemistry) , propane , chemistry , disilane , cluster (spacecraft) , crystallography , atomic physics , materials science , computational chemistry , electron , silicon , crystal structure , physics , organic chemistry , quantum mechanics , computer science , programming language
A new class of aluminum homocatenated compounds (Li n Al n H 2 n +2 ) is proposed based on quantum chemical calculations. In these compounds, Al abstracts an electron from Li, becoming valence isoelectronic with C, Si, and Ge, thus mimicking respective structural features of Group 14 hydrides. Using the Coalescence Kick search program coupled with density functional theory calculations, we investigated the potential energy surfaces of Li 2 Al 2 H 6 and Li 3 Al 3 H 6 . Then single‐point‐energy coupled‐cluster calculations were performed for the lowest energy structures found. Indeed, the global minima established for Li 2 Al 2 H 6 and Li 3 Al 3 H 6 contain the Al 2 H 6 2− and Al 3 H 6 3− kernels, which are isostructural with ethane (C 2 H 6 ), disilane (Si 2 H 6 ), digermane (Ge 2 H 6 ) and propane (C 3 H 8 ), trisilane (Si 3 H 8 ), trigermane (Ge 3 H 8 ) molecules, respectively. Structural, energetic, and electronic characteristics of the Li 2 Al 2 H 6 and Li 3 Al 3 H 8 compounds are presented and the viability of their synthesis is discussed.