Abstract

A new picture of H2 activation is given by state-of-the-art quantum chemical calculations of potential energy surfaces and transition states and a thorough theoretical analysis. Key factors for activation of H2 and other small molecules by so-called frustrated Lewis pairs (FLP) are entrance (preparation) steps and the electric field strength inside the FLP cavity. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.