Hydrogen Splitting By Pyramidalized 13–15 Donor–Acceptor Cryptands: A Computational Study

Majid El-Hamdi, Alexey Y. Timoshkin

Research output

Abstract

A series of new donor–acceptor cryptands, where pyramidalized donor (azaadamantane) and acceptor (bora/ala/adamantane) molecules are spatially oriented toward each other and linked via aromatic spacer, are constructed and computationally studied at M06-2X and ωB97X-D levels of theory. Kinetic stability of the perfluorinated bora- and ala-adamantane with respect to F migration to group 13 element is demonstrated. The effectiveness of the constructed cryptands, featuring pyramidalized perfluorinated acceptor moieties, in the heterolytic splitting of molecular hydrogen is predicted. Hydrogen splitting is highly exothermic and exergonic and is accompanied by small activation barriers. The most promising candidates for the experimental studies are identified.

Original languageEnglish
Pages (from-to)1892-1901
JournalJournal of Computational Chemistry
Volume40
Issue number21
DOIs
Publication statusPublished - 24 Apr 2019

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Adamantane
Crown Ethers
Hydrogen
Migration
Activation
Experimental Study
Kinetics
Chemical activation
Molecules
Series

Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

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