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Comparative Computational Studies of Gaseous Alkali Metal Amidoboranes M NH 2 BH 3 and their Carbon Analogs M C 2 H 5 ( M = Li – Cs): Formation and Unimolecular Hydrogen Evolution
Author(s) -
Lisovenko Anna S.,
Timoshkin Alexey Y.
Publication year - 2016
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201500714
Subject(s) - dehydrogenation , exergonic reaction , alkali metal , chemistry , hydrogen , metal , carbon fibers , inorganic chemistry , transition metal , catalysis , materials science , organic chemistry , composite number , composite material
Comparative computational studies of reaction mechanisms of formation and unimolecular hydrogen evolution from alkali metal amidoboranes M NH 2 BH 3 and their carbon analogs M C 2 H 5 ( M = Li – Cs) were performed at the B3LYP/def2‐TZVPPD level of theory. Transition states (TS) for the consecutive dehydrogenation reactions were optimized. In contrast to endergonic dehydrogenation of carbon analogs, dehydrogenation reactions of alkali metal amidoboranes are exergonic at room temperature. The nature of the alkali metal does not significantly affect the thermodynamic characteristics and activation energies of unimolecular gas phase dehydrogenation reactions. The influence of the alkali metal is qualitatively similar for amidoboranes and their carbon analogs.