The Journal of organic chemistry
Data-Integrated Elucidation of Structure-Activity Relationships toward the Rational Design of Perfluoroiodoarene-Based Halogen-Bond Donor Catalysts.
Masayuki Kato, Fumio Nakashima, Naoya Ohtsuka, Yukina Nishioka, Atsuto Izumiseki, Takeshi Fujinami, Shunya Oishi, Toshiyasu Suzuki, Norie Momiyama
Published: 202610.1021/acs.joc.5c02704
Abstract
Understanding and predicting catalyst performance from structural and electronic information remains a central challenge in organocatalysis. Here, we present a data-integrated framework that quantitatively combines experimental, computational, and ma…
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