Database Investigation of Halogen Bonding and Halogen···Halogen Interactions between Porphyrins: Emergence of Robust Supramolecular Motifs and Frameworks

2021 ◽  
Vol 21 (3) ◽  
pp. 1810-1832 ◽  
Author(s):  
Toni S. Spilfogel ◽  
Hatem M. Titi ◽  
Tomislav Friščić
Keyword(s):  
Halogen Bonding ◽  
Supramolecular Motifs

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>

Recognition of a Novel Type X═N–Hal···Hal (X = C, S, P; Hal = F, Cl, Br, I) Halogen Bonding

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

scholarly journals Modulating Chalcogen Bonding and Halogen Bonding Sigma‐Hole Donor Atom Potency and Selectivity for Halide Anion Recognition

2021 ◽  
Author(s):  
Andrew Docker ◽  
Charles Guthrie ◽  
Heike Kuhn ◽  
Paul D. Beer
Keyword(s):  
Anion Recognition ◽  
Halogen Bonding ◽  
Donor Atom ◽  
Halide Anion ◽  
Sigma Hole

scholarly journals Experimental Evidence that Halogen Bonding Catalyzes the Heterogeneous Chlorination of Alkenes in Submicron Liquid Droplets

2021 ◽  
Author(s):  
Meirong Zeng ◽  
Kevin Roger Wilson
Keyword(s):  
Experimental Evidence ◽  
Halogen Bonding ◽  
Liquid Droplets ◽  
Elementary Steps ◽  
Kinetics Of

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...

Halogen Bonding Involving Palladium(II) as an XB Acceptor

2020 ◽  
Author(s):  
Eugene A. Katlenok ◽  
Anton V. Rozhkov ◽  
Oleg V. Levin ◽  
Matti Haukka ◽  
Maxim L. Kuznetsov ◽  
...  
Keyword(s):  
Halogen Bonding
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