Halogen Bonding in Supramolecular Synthesis

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

10.26434/chemrxiv.5580007.v1 ◽

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>

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Faculty Opinions recommendation of Principles and applications of halogen bonding in medicinal chemistry and chemical biology.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.717963771.793498199 ◽

2014 ◽

Author(s):

Irene Weber

Keyword(s):

Chemical Biology ◽

Medicinal Chemistry ◽

Halogen Bonding

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Faculty Opinions recommendation of Principles and applications of halogen bonding in medicinal chemistry and chemical biology.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.717963771.793497893 ◽

2014 ◽

Author(s):

Xavier Barril ◽

Peter Schmidtke

Keyword(s):

Chemical Biology ◽

Medicinal Chemistry ◽

Halogen Bonding

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Faculty Opinions recommendation of Principles and applications of halogen bonding in medicinal chemistry and chemical biology.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.717963771.793486179 ◽

2013 ◽

Author(s):

Jefferson Tilley

Keyword(s):

Chemical Biology ◽

Medicinal Chemistry ◽

Halogen Bonding

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Faculty Opinions recommendation of A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.725970284.793511837 ◽

2015 ◽

Author(s):

Patricia C Weber

Keyword(s):

Hydrogen Bonding ◽

Structural Study ◽

Halogen Bonding ◽

Supramolecular Systems

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

The Journal of Physical Chemistry A ◽

10.1021/jp3112149 ◽

2013 ◽

Vol 117 (13) ◽

pp. 2827-2834 ◽

Cited By ~ 10

Author(s):

Pavel V. Gushchin ◽

Maxim L. Kuznetsov ◽

Matti Haukka ◽

Vadim Yu. Kukushkin

Keyword(s):

Halogen Bonding

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

Angewandte Chemie International Edition ◽

10.1002/anie.202108591 ◽

2021 ◽

Author(s):

Andrew Docker ◽

Charles Guthrie ◽

Heike Kuhn ◽

Paul D. Beer

Keyword(s):

Anion Recognition ◽

Halogen Bonding ◽

Donor Atom ◽

Halide Anion ◽

Sigma Hole

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

Chemical Science ◽

10.1039/d1sc02662c ◽

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...

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