Quantum chemical strain analysis for mechanochemical processes

• Verfasst von: Stauch, Tim [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Quantum chemical strain analysis for mechanochemical processes
• Verf.angabe: Tim Stauch and Andreas Dreuw
• Umfang: 8 S.
• Fussnoten: Gesehen am 04.12.2017
• Titel Quelle: Enthalten in: Accounts of chemical research
• Jahr Quelle: 2017
• Band/Heft Quelle: 50(2017), 4, S. 1041-1048
• ISSN Quelle: 1520-4898
• DOI: doi:10.1021/acs.accounts.7b00038
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 156596862X

Abstract

The use of mechanical force to initiate a chemical reaction is an efficient alternative to the conventional sources of activation energy, i.e., heat, light, and electricity. Applications of mechanochemistry in academic and industrial laboratories are diverse, ranging from chemical syntheses in ball mills and ultrasound baths to direct activation of covalent bonds using an atomic force microscope. The vectorial nature of force is advantageous because specific covalent bonds can be preconditioned for rupture by selective stretching. However, the influence of mechanical force on single molecules is still not understood at a fundamental level, which limits the applicability of mechanochemistry. As a result, many chemists still resort to rules of thumb when it comes to conducting mechanochemical syntheses. In this Account, we show that comprehension of mechanochemistry at the molecular level can be tremendously advanced by quantum chemistry, in particular by using quantum chemicalforce analysis tools.