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Book of Abstracts 1 #GirSem18 | Predictive Catalysis: Transiton-Metal Reactivity by Design 2 INDEX Sponsors 4 Organizers 6 Venue 8 Program 10 Talks #YRS18 18 Talks #GirSem18 35 Posters 68 Participants 181 Sponsors 4 GS 18 Predictive Catalysis: Transition-Metal Reactivity by Design We acknowledge the support of the following institutions: Institut de Química Computacional i Catàlisi Nature Chemistry Institució Catalana de Recerca i Estudis Universitat de Girona Avançats Ajuntament de Girona Software for Chemistry & Materials Societat Catalana de Química Real Sociedad Española de Química Wiley Xarxa de Referència en Química Teòrica i Computac ional Nature Reviews Chemistry Catalysis Science & Technology Communications Chemistry Gioxcat 5 Organizers 6 GS 18 Predictive Catalysis: Transition-Metal Reactivity by Design Local organizing committee Marcel Swart (Chair) Miquel Costas (Vice-Chair) Anna Company Sílvia Osuna Xavi Ribas Sílvia Valentí (secretary) Dani Masó (technician) Cristina Garcia (project manager) Gerard Sabeña (project manager) Carla Calvó (student assistant) International committee Andy S. Borovik Kara Bren Kendall N. Houk Lawrence Que Jr. Edward I. Solomon 7 Venue 8 GS 18 Predictive Catalysis: Transition-Metal Reactivity by Design The Girona Seminar 18 will be held at Centre Cultural la Mercè, located in the old town/old quarter/Barri Vell of the city of Girona. All lectures and coffee-breaks will take place in this historic building, in particular in the Auditorium/Hall of La Mercè and the cloisters. The lunches will be served close to the venue of the conferences. Getting to Centre Cultural la Mercè is well hidden even for those people that live in Girona and so Plaça Catalunya is a good starting point, since it is only 200 m away from it. Most of the well-known hotels of Girona, especially those located in the city center of Girona, are within walking distance from where the congress takes place. Hotels further away from Centre Cultural la Mercè are connected to the city center by bus. The Girona Seminar 18 Conference Dinner will take place at restaurant AC Palau de Bellavista, at the Pujada Polvorins nº1, Girona. 9 GS 18 Predictive Catalysis: Transition-Metal Reactivity by Design Program 10 GS 18 Predictive Catalysis: Transition-Metal Reactivity by Design YOUNG RESEARCHERS SYMPOSIUM April 3th, 2018 Session I Session Chairs: Giorgio Olivo, Anton Stasyuk Sun Xiaobo (VU Univ. Amsterdam) 12.00-12.15 "Teaching Fe to behave like Pd in catalytic bond activation based on the activation strain model" Eila Serrano (Univ. Girona) "Computational insights into epoxide hydrolase asymmetric 12.15-12.30 hydrations of epoxides" Carla Casadevall (ICIQ Tarragona) IV "Isolation and characterization of an elusive n2-[Ru - 12.30-12.45 OO]2+intermediate after the O-O bond formation in Ru catalysed WO: the missing link" Carlos Fuertes (Univ. Girona) "Selective separation of fullerenes and endohedral 12.45-13.00 metallofullerenes mediated by supramolecular nanocapsules" 13.00-13.15 Coffee break Session II Session Chairs: Giorgio Olivo, Anton Stasyuk Jesús Luque (Univ. Girona) 13.15-13.30 "Mechanism study of 2,2'-bipiridine-6,6-dicarboxylate Ru" Irene Casademont (UPV/EHU Donostia) "Disclosing six-porphyrin nanoring's aromaticity catalyst as a 13.30-13.45 water oxidation catalyst" Zsolt Benedek (Univ. Budapest) "Rational design of tetradentate transition metal ligands for 13.45-14.00 atmospheric pressure ammonia synthesis" Francesca Milocco (Univ. Groningen) "Electronics and structural properties of iron complexes with 14.00-14.15 formazanate ligands" 14.15-15.30 Lunch 11 GS 18 Predictive Catalysis: Transition-Metal Reactivity by Design YOUNG RESEARCHERS SYMPOSIUM April 3th, 2018 Session III Session Chairs: Michaela Milan, Ferran Feixas 15.30-15.45 Jessica de Ruiter (Leiden Univ.) "Explorations of water oxidation within an explicitly solvated environment" 15.45-16.00 Angel Mudarra (ICIQ Tarragona) "Getting insight into the Rh-Cu bimetallic cooperation: a new case of cooperative reductive elimination" 16.00-16.15 Veronica Papa (Leibniz Inst. Rostock) "Homogeneous cobalt catalysed amides to amines hydrogenation" 16.15-16.30 Albert Artigas (Univ. Girona) "Synthesis of open-cage fullerene derivatives by rhodium(I)- catalyzed [2+2+2] cycloaddition of C60 and diynes" 16.30-16.45 Coffee break Session IV Session Chairs: Michaela Milan, Ferran Feixas 16.45-17.00 Marco Dalla Tiezza (Univ. Padova) "Rational design of half-sandwich group 9 catalysts for [2+2+2] alkynes cycloadditions" 17.00-17.15 Ranajit Mondol (Univ. Groningen) "Reactivity of 2-electron reduced formazanate boron compounds with electrophiles: facile N-H/N-C bond homolysis due to formation of stable ligand radicals" 17.15-17.30 Marta Lovisari (Trinity Coll. Dublin) "IMAM ligands for low-coordinate late transition metal complexes" 17.30-17.45 Marco Bugnola (Weizmann Inst.) "Aerobic electrochemical oxygenation of hydrocarbons" 17.45-18.00 Young Researchers Prizes 18.30-20.00 Visit Girona (City tour) 20.00-22.00 GirSem18 Welcome Reception 12 GS 18 Predictive Catalysis: Transition-Metal Reactivity by Design GIRONA SEMINAR April 4th, 2018 Session I Session Chairs: Christine McKenzie 09.15-09.30 Opening KL 09.30-10.00 Eva Hevia (Keynote) Towards a paradigm shift in main group polar organometallic chemistry CT 10.00-10.20 Mònica Rodríguez Carbene insertion to Csp2-H-bonds catalyzed by a nonheme iron complex CT 10.20-10.40 Erik Andris Spin-state-dependent generation and spectroscopy of terminal iron(v) nitrides PL 10.40-11.20 Lawrence Que Jr. (Plenary) In pursuit of the elusive Fe(V)=O oxidant in bio-inspired nonheme iron-catalyzed oxidations 11.30-12.00 Coffee break Session II Session Chairs: Max García-Melchor KL 12.00-12.30 Mi Hee Lim (Keynote) Chemical tools and tactics to study multiple facets in Alzheimer's disease CT 12.30-12.50 Marc-Etienne Moret Side-bound C=O and C=N bonds as cooperative ligands in nickel catalysis CT 12.50-13.10 Maren Podewitz Reaction mechanism of olefin metathesis with a novel molybdenum catalyst PL 13.10-13.50 Christopher Cramer (Plenary) Catalysts for the synthesis of sustainable polymers: mechanistic analysis and design 14.00-16.00 Lunch 13 GS 18 Predictive Catalysis: Transition-Metal Reactivity by Design GIRONA SEMINAR April 4th, 2018 Session III Session Chairs: Elena Fernández KL 16.00-16.30 Robert Paton (Keynote) Theory-led design of new ligands for asymmetric catalysis CT 16.30-16.50 Wesley Browne Catching transient intermediates CT 16.50-17.10 Javier Iglesias Recapitulating allostery in tryptophan synthase enzyme by means of computational techniques PL 17.10-17.50 Christina White (Plenary) Molecular Surgery via C-H Oxidation 18.00-20.00 Poster Session 14 GS 18 Predictive Catalysis: Transition-Metal Reactivity by Design GIRONA SEMINAR April 5th, 2018 Session IV Session Chairs: Vera Krewald KL 09.30-10.00 Julio Lloret-Fillol (Keynote) Light-driven reductions using well-defined coordination complexes CT 10.00-10.20 Sara Kyne Computational studies of visible light photoredox catalytic reactions CT 10.20-10.40 Lluís Blancafort What controls photocatalytic water oxidation on TiO2? Laura Gagliardi (Plenary) PL 10.40-11.20 Rationalizing the reactivity of bimetallic molecular catalysts for CO2 hydrogenation 11.30-12.00 Coffee break Session V Session Chairs: Doron Pappo KL 12.00-12.30 Kallol Ray (Keynote) Small molecule activation at transition metal centers: structure-function correlations CT 12.30-12.50 Marine Desage-El Murr Redox dialogue between ligands and metal for unconventional reactivities CT 12.50-13.10 Aidan McDonald Tuning the reactivity of high-valent nickel oxidants for hydrocarbon oxidation Polly Arnold (Plenary) PL 13.10-13.50 Small molecule activation and catalysis with F-block organometallics; (any) two metals are better than one 14.00-16.00 Lunch 16.00-23.55 Excursions 15 GIRONA SEMINAR April 6th, 2018 Session VI Session Chairs: Alicia Casitas KL 09.30-10.00 Mariola Tortosa (Keynote) Synthesis of versatile synthetic intermediates through copper catalysis CT 10.00-10.20 Arkaitz Correa Base metal catalysts in C-H functionalization CT 10.20-10.40 Gregorio Guisado Mesoionic carbenes (MICS) based metal complexes: synthesis, reactivity and catalytic applications PL 10.40-11.20 Ben Feringa (Plenary) Exploring catalytic space 11.30-12.00 Coffee break Session VII Session Chairs: Johannes Klein KL 12.00-12.30 Leslie Murray (Keynote) Metals, macrocycles, and small molecules: a tale of bond breaking and formation CT 12.30-12.50 Corinna Hess First row transition metal MABIQ complexes as (photo)catalysts for small molecule chemistry CT 12.50-13.10 Agustí Lledó A deep cavitand receptor functionalized with Fe(II) and Mn(II) aminopyridine complexes for bioinspired oxidation catalysis PL 13.10-13.50 Sharon Hammes-Schiffer (Plenary) Proton-coupled electron transfer in catalysis and energy conversion 14.00-16.00 Lunch 16 GS 18 Predictive Catalysis: Transition-Metal Reactivity by Design GIRONA SEMINAR April 6th, 2018 Session VIII Session Chairs: Adoración Quiroga KL 16.00-16.30 Paola Belanzoni (Keynote) Catalysis by gold(I) complexes: ligand and anion effects CT 16.30-16.50 Ignacio Funes Understanding the active role of the oxidant in the oxidative coupling of benzoic acid and alkyne CT 16.50-17.10 Jéssica Rodríguez Au(I)/Au(III) catalyzed arylation of Csp2-H-bonds PL 17.10-17.50 Shunichi Fukuzumi (Plenary) Production and usage of liquid solar fuels 17.50-18.30 Closing and Award Ceremony 20.30-23.55 Conference dinner 17 Talks YOUNG RESEARCHERS SYMPOSIUM 18 Young Researchs Symposium YRS TEACHING FE TO BEHAVE LIKE PD IN CATALYTIC BOND ACTIVATION BASED ON THE ACTIVATION STRAIN MODEL Xiaobo Sun,*[a] Marcus V. J. Rocha,[a] Jordi Poater, [a] F. Matthias Bickelhaupt [a,c] [a] Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (The Netherlands), E-mail: [email protected].
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