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DTSTAMP:20250821T191103Z
DESCRIPTION:Zoom link: https://mcgill.zoom.us/j/82376908448 \n\nAbstract:\n
 \nMany classes of organic reactions exhibit a remarkable increase in react
 ion rates when they occur at the water–organic interface. Although this ob
 served ‘on-water’ catalysis has been extensively studied\, the suggested m
 echanisms still do not explain some of the experimental findings. The mech
 anism proposed by Jung and Marcus (JACS 129\, 5492 (2007)) involves stabil
 ising the transition-state (TS) complex via H-bonds to ‘dangling’ interfac
 ial water molecules. Although the reactants also experience H-bonding to i
 nterfacial water molecules in the reactant configuration\, it has been arg
 ued that the H-bonds are enhanced\, in terms of number and strength\, in t
 he TS. Therefore\, the observed decrease in activation energy has been att
 ributed to this preferential enhancement of H-bonds which leads to a more 
 pronounced TS stabilisation. We employ energy decomposition analysis using
  the method of absolutely localised molecular orbitals to study this propo
 sition. We find that H-bonds to interfacial water molecules are equivalent
  in the TS and reactant configurations. Nevertheless\, these H-bonds resul
 t in significantly enhanced charge-transfer between the reactants in the T
 S complex\, which rationalises the decrease in activation energy.\n\nBio:
 \n\nThomas D. Kühne\, studied computer science (B. Sc. ETH in 2003) and co
 mputational science and engineering (Dipl.-Rech. Wiss. ETH in 2005) with a
  focus in theoretical chemistry at ETH Zürich. Thereafter\, he worked unde
 r the mentorship of Prof. Michele Parrinello in Lugano\, where he obtained
  his Doctor of Science degree in theoretical physics in 2008 also from ETH
  Zürich. After postdoctoral research on multiscale simulation methods with
 in the theoretical condensed matter group at Harvard University\, he joine
 d the University of Mainz as an assistant professor in theoretical chemist
 ry in 2010. In 2014 he then moved to Paderborn\, as a tenured associate pr
 ofessor in „Theoretical Interface Chemistry“\, where he was promoted to fu
 ll professor in 2018 and now holds the newly established Chair of Theoreti
 cal Chemistry.\n
DTSTART:20210126T180000Z
DTEND:20210126T193000Z
SUMMARY:Chemical Society Seminar: Thomas D. Kühne - Organic catalysis „on w
 ater“ revisited
URL:/chemistry/channels/event/chemical-society-seminar
 -thomas-d-kuhne-organic-catalysis-water-revisited-327724
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