Provide a computational support to the development of new or better performing catalysts, leading to the synthesis of new materials:
Develop new steric descriptors for the quantification of steric and electronic effects in transition metal based catalysts with the aim to rationalize the highly disorganized and chaotic catalytic space, to orientate experimental efforts towards possibly well performing catalysts, and away from the ineffective ones.
Rationalize new catalysts in strict collaboration with experimental groups through detailed mechanistic studies.
Use the computational techniques to screen novel catalyst architectures more rapidly, and to obtain insights that could help in the design andn experimental synthesis of novel and improved catalysts.
Selected Publications
π-face donation from the aromatic n-substituent of n-heterocyclic carbene ligands to metal and its role in catalysis R. Credendino, L. Falivene, L. Cavallo Journal of the American Chemical Society, 134, 8127-8135, (2012)
Synthesis of 3-fluoro-3-aryl oxindoles: direct enantioselective α arylation of amides L. Wu, L. Falivene, E. Drinkel, S. Grant, A. Linden, L. Cavallo, R. Dorta Angewandte Chemie, 124, 2924-2927, (2012)
Organocatalytic conjugate-addition polymerization of linear and cyclic acrylic monomers by n-heterocyclic carbenes: mechanisms of chain initiation, propagation, and termination Y. Zhang, M. Schmitt, L. Falivene, L. Caporaso, L. Cavallo, E. Y.-X. Chen Journal of the American Chemical Society, 135 (47), 17925–17942, (2013)
Inverting the diastereoselectivity of the mukaiyama–michael addition with graphite-based catalysts M. Acocella, M. Mauro, L. Falivene, L. Cavallo, G. Guerra ACS Catalysis, 4, 492–496, (2014)
Electronic bond tuning with heterocyclic carbenes L. Falivene, L. Cavallo, H. Jacobsenc Dalton Transacations, 42, 7281-7286, (2013)
Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts L. Falivene, A. Poater, C. S. J. Cazin, C. Slugov and L. Cavallo Dalton Transactions, 42, 7312-7317, (2013)
Education
Ph.D., Chemistry, University of Salerno, Salerno, Italy, 2014
Professional Profile
2014-Present: Postdoctoral fellow, KAUST, Thuwal, Saudi Arabia
Scientific and Professional Membership
American Chemical Society (ACS)
KAUST Affiliations
KAUST Catalysis Center (KCC) Division of Physical Sciences and Engineering (PSE)
