The Hydrogen-bond Basicity of Carbenes

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2018 Croatia Publisher:Croatian Chemical SocietyJournal:Croatica Chemica Acta, volume 91 (issn: 0011-1643, eissn: 1334-417X,

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Authors: Abraham, Michael H.; Elguero, José; Alkorta, Ibon;

doi: 10.5562/cca3258

handle: 10261/168818

The Hydrogen-bond Basicity of Carbenes

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Abstract

We have evaluated theoretically in the gas-phase (MP2/aug-cc-pVTZ) the hydrogen-bond basicity of simple carbenes and vinylidenes and compared them to the corresponding nitrogen and oxygen derivatives using HF as Lewis acid. These values fit conveniently with B values only if sp3 and sp2 atoms are treated separately, which is a consequence of the gas-phase (calculated) vs. solution (measured) effects. This work is licensed under a Creative Commons Attribution 4.0 International License.

Country

Croatia

Related Organizations

UNIVERSITY COLLEGE LONDON, Bartlett School of Planning
United Kingdom
Spanish National Research Council
Spain
Instituto de Química Médica
Spain
University College London - Department of Medicine
University College London
United Kingdom

Keywords

carbenes, β scale of HBB, β scale of HBB., Carbenes, Hydrogen-bond basicity (HBB), hydrogen-bond basicity (HBB), N-heterocyclic carbenes, Gas-phase MP2 calculations

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