TY - JOUR
T1 - Ruthenium Olefin Metathesis Catalysts Systematically Modified in Chelating Benzylidene Ether Fragment
T2 - Experiment and Computations
AU - Zieliński, Adam
AU - Szczepaniak, Grzegorz
AU - Gajda, Roman
AU - Woźniak, Krzysztof
AU - Trzaskowski, Bartosz
AU - Vidović, Dragoslav
AU - Kajetanowicz, Anna
AU - Grela, Karol
PY - 2018/8/31
Y1 - 2018/8/31
N2 - Five Hoveyda–Grubbs-type complexes bearing cyclopropyl to cycloheptyl ether moieties in the chelating benzylidene ligand have been synthesized and investigated by spectroscopic and crystallographic methods. Their experimentally measured catalytic activity in model ring-closing metathesis (RCM) reactions was studied at catalyst loading down to 10 ppm and compared with DFT calculations. The latter can be used as a reliable and accurate guidance in the fast and inexpensive design of new metathesis catalysts, as we were able to find a good correlation between the initiation rate and free-energy barrier of the reaction.
AB - Five Hoveyda–Grubbs-type complexes bearing cyclopropyl to cycloheptyl ether moieties in the chelating benzylidene ligand have been synthesized and investigated by spectroscopic and crystallographic methods. Their experimentally measured catalytic activity in model ring-closing metathesis (RCM) reactions was studied at catalyst loading down to 10 ppm and compared with DFT calculations. The latter can be used as a reliable and accurate guidance in the fast and inexpensive design of new metathesis catalysts, as we were able to find a good correlation between the initiation rate and free-energy barrier of the reaction.
KW - Computations
KW - Homogeneous catalysis
KW - Metathesis
KW - Ring-Closing Metathesis
KW - Ruthenium
UR - http://www.scopus.com/inward/record.url?scp=85052756405&partnerID=8YFLogxK
U2 - 10.1002/ejic.201800639
DO - 10.1002/ejic.201800639
M3 - Article
AN - SCOPUS:85052756405
VL - 2018
SP - 3675
EP - 3685
JO - European Journal of Inorganic Chemistry
JF - European Journal of Inorganic Chemistry
SN - 1434-1948
IS - 32
ER -