Journal article

Authors list: Di Berardino, C; Strauss, MA; Schatz, D; Wegner, HA

Publication year: 2022

Pages: e202104284-

Journal: Chemistry - A European Journal

Volume number: 28

Issue number: 12

ISSN: 0947-6539

eISSN: 1521-3765

Open access status: Hybrid

DOI Link: https://doi.org/10.1002/chem.202104284

Publisher: Wiley

Abstract: 
Predictive models based on incremental systems exist for many chemical phenomena, thus allowing easy estimates. Despite their low magnitude in isolated systems London dispersion interactions are ubiquitous in manifold situations ranging from solvation to catalysis or in biological systems. Based on our azobenzene system, we systematically determined the London dispersion donor strength of the alkyl substituents Me, Et, iPr up to tBu. Based on this data, we were able to implement an incremental system for London dispersion for the azobenzene scheme. We propose an equation that allows the prediction of the effect of change of substituents on London dispersion interactions in azobenzenes, which has to be validated in similar molecular arrangements in the future.

Harvard Citation style: Di Berardino, C., Strauss, M., Schatz, D. and Wegner, H. (2022) An Incremental System To Predict the Effect of Different London Dispersion Donors in All-meta-Substituted Azobenzenes, Chemistry - A European Journal, 28(12), Article e202104284. p. e202104284. https://doi.org/10.1002/chem.202104284

APA Citation style: Di Berardino, C., Strauss, M., Schatz, D., & Wegner, H. (2022). An Incremental System To Predict the Effect of Different London Dispersion Donors in All-meta-Substituted Azobenzenes. Chemistry - A European Journal. 28(12), Article e202104284, e202104284. https://doi.org/10.1002/chem.202104284