Exploration of Halogen Bonding for the Catalysis of Organic Reactions

2021 ◽  
pp. 413-426
Author(s):  
Revannath L. Sutar ◽  
Stefan M. Huber
ACS Catalysis ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 9622-9639 ◽  
Author(s):  
Revannath L. Sutar ◽  
Stefan M. Huber

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized. As in previous studies, we find that the most efficient way to obtain HLCs is to combine (T) from conventional CCSD(T) calculations with explicitly correlated CCSD-F12–MP2-F12 differences.</p>


2018 ◽  
Author(s):  
Kenji Katayama ◽  
Momona Seki ◽  
Kayoko Tokumitsu ◽  
Woon Yong Sohn

The photocatalytic microchip was demonstrated as an efficient platform of the photocatalytic organic reactions, which features an easy control of the reaction time and light conditions. We demonstrated the photocatalytic decarboxylation and the following adduct reaction inside the microchip and successfully achieved high yields of the products.


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