scholarly journals Halogen Bonding Between Anions: Association of Anion Radicals of Tetraiodo‐ p ‐benzoquinone with Iodide Anions

2020 ◽  
Vol 132 (39) ◽  
pp. 17350-17354
Author(s):  
Tristan Maxson ◽  
Almaz S. Jalilov ◽  
Matthias Zeller ◽  
Sergiy V. Rosokha
Keyword(s):  
Halogen Bonding ◽  
Anion Radicals

Halogen Bonding Between Anions: Association of Anion Radicals of Tetraiodo‐ p ‐benzoquinone with Iodide Anions

2020 ◽  
Vol 59 (39) ◽  
pp. 17197-17201
Author(s):  
Tristan Maxson ◽  
Almaz S. Jalilov ◽  
Matthias Zeller ◽  
Sergiy V. Rosokha
Keyword(s):  
Halogen Bonding ◽  
Anion Radicals

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Dissociation Energy ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Iodine Species ◽  
Explicitly Correlated ◽  
High Level ◽  
Cluster Methods ◽  
Small Separation

<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>

Sign in / Sign up

Export Citation Format

Share Document