ChemPhysChem

Cover image for Vol. 19 Issue 2

Editor: Greta Heydenrych; Editorial Board Chairs: Christian Amatore, Michael Grätzel, Michel Orrit

Impact Factor: 3.075

ISI Journal Citation Reports © Ranking: 2016: 8/36 (Physics Atomic Molecular & Chemical); 55/146 (Chemistry Physical)

Online ISSN: 1439-7641

Associated Title(s): Advanced Materials, ChemBioChem, ChemCatChem, ChemElectroChem, ChemPhotoChem, ChemSusChem, Small

13_09/2012Cover Picture: Quantum-Chemical Validation of the Local Assumption of Chemomechanics for a Unimolecular Reaction (ChemPhysChem 9/2012)

DFT calculations reveal a large effect of “inert” polymer linkers on how much the reactivity of a functional group (trans-3,4-substituted cyclobutene) embedded in a macromolecular chain changes when the polymer is stretched. The results, presented on p. 2277 ff. by R. Boulatov and Y. Tian, illustrate the significance of conformational entropy in governing kinetic stabilities of reactive sites in stretched polymers and suggest that extrapolating such stabilities from calculations on a single conformer, as is often done, may be unreliable.

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