Catalysis by Halogen Bonding Based on Iodine

2022 ◽  
pp. 27-67
Author(s):  
Revannath L. Sutar ◽  
Stefan M. Huber *
Keyword(s):  
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>


2013 ◽  
Vol 117 (13) ◽  
pp. 2827-2834 ◽  
Author(s):  
Pavel V. Gushchin ◽  
Maxim L. Kuznetsov ◽  
Matti Haukka ◽  
Vadim Yu. Kukushkin
Keyword(s):  

2021 ◽  
Author(s):  
Meirong Zeng ◽  
Kevin Roger Wilson

A key challenge in predicting the multiphase chemistry of aerosols and droplets is connecting reaction probabilities, observed in an experiment, with the kinetics of individual elementary steps that control the...


Author(s):  
Eugene A. Katlenok ◽  
Anton V. Rozhkov ◽  
Oleg V. Levin ◽  
Matti Haukka ◽  
Maxim L. Kuznetsov ◽  
...  
Keyword(s):  

Author(s):  
Andrey N Usoltsev ◽  
Nikita Korobeynikov ◽  
Boris A Kolesov ◽  
Alexander S Novikov ◽  
Pavel A Abramov ◽  
...  
Keyword(s):  

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