Reduced nucleophilicities ИBof Lewis bases B: Is ИBindependent of whether B is involved in a hydrogen bond or a halogen bond?
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DOI: 10.1002/cplu.202300032
Abstract: Reduced nucleophilicities ИB of axially symmetric molecules B were determined from 𝐷e/𝜎min=(𝑁B/𝜎min)𝐸XY= ИB𝐸XY, where De is the equilibrium dissociation energy of the complexes BΛXY, NB is the nucleophilicity of B and EXY is the electrophilicity… read more here.
Keywords: halogen bond; terminal atom; reduced nucleophilicities; bond ... See more keywords
The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl‐based mimetics
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DOI: 10.1002/jcc.25775
Abstract: The effects on the activity of thyroxine (T4) due to the chalcogen replacement in a series of peri‐substituted naphthalenes mimicking the catalytic function of deiodinase enzymes are computationally examined using density functional theory. In particular,… read more here.
Keywords: deiodinase; naphthyl based; halogen bond; chalcogen ... See more keywords
The mechanism of ring‐opening polymerization of L‐lactide by ICl3 catalysts: Halogen bond catalysis or participating in reactions?
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26059
Abstract: The mechanism of ring‐opening polymerization of L‐lactide by iodine trichloride (ICl3) catalyst has been explored by using density functional theory (DFT) calculations and three catalytic pathways were proposed. The first and second pathways belong to… read more here.
Keywords: ring opening; opening polymerization; polymerization lactide; icl3 catalysts ... See more keywords
Computationally rational design of metal‐involving halogen bonds with π‐covalency: Structures and bonding analysis
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DOI: 10.1002/jcc.27036
Abstract: Traditional π‐covalent interactions have been proved in the non‐metal halogen bond adducts formed by chloride and halogenated triphenylamine‐based radical cations. In this study, we have rationally designed two metal‐involving halogen bond adducts with π‐covalency property,… read more here.
Keywords: halogen; involving halogen; halogen bond; metal ... See more keywords
Halogen-Bond-Mediated Self-Assembly of Polymer-Resorcinarene Complexes.
Sign Up to like & getrecommendations! Published in 2019 at "Macromolecular rapid communications"
DOI: 10.1002/marc.201900158
Abstract: A new supramolecular system based on halogen-bonded macromolecular substances is presented. Binding and complex formation between a halogen bond acceptor N-benzyl ammonium resorcinarene bromide and a library of polymeric halogen bond donors based on iodotetrafluorophenoxy… read more here.
Keywords: mediated self; bond mediated; bond; resorcinarene ... See more keywords
The role of chlorine substituents in lichexanthones properties: the ionic and halogen bond interactions
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2294-0
Abstract: The effects of chlorine substituents (Cl substituents) on the structural and electronic properties of lichexanthones (LXs) such as aromaticity of rings, the intramolecular interactions and the complexation of LXs with Mg2+ and NH3 (the ionic… read more here.
Keywords: bond; ionic halogen; chlorine substituents; bond interactions ... See more keywords
Weakening and Leveling Effect of Solvent Polarity on Halogen Bond Strength of Diiodoperfluoroalkane with Halide
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DOI: 10.1007/s10953-017-0623-x
Abstract: Weakening and leveling of the halogen bond (XB) between diiodoperfluoroalkane (DIPFA) and halide anions (X−, X = Cl, Br and I) are imposed by solvent polarity. The solvents involved in this system are classified into three groups… read more here.
Keywords: weakening leveling; strength; solvent polarity; effect solvent ... See more keywords
Halogen bonds and metal bonds involving superalkalies M2OCN/M2NCO (M = Li, Na) complexes
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DOI: 10.1007/s11224-018-1216-z
Abstract: A new type of halogen bond formed by supermetals or superalkalies with dihalogen molecules was analyzed by means of ab initio at the MP2/aug-cc-pVTZ level. The results reveal that the two configurations are found in… read more here.
Keywords: bonds metal; m2ocn m2nco; halogen; halogen bond ... See more keywords
Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.0c00860
Abstract: Because of their anisotropic electron distribution and electron deficiency, halonium ions are unusually strong halogen-bond donors that form strong and directional three-center, four-electron halogen bonds. These halogen bonds have received considerable attention owing to their… read more here.
Keywords: chemical shifts; nmr chemical; dft; halonium ions ... See more keywords
Halogen-Bond-Controlled Self-Assembly of Regioisomeric Phenanthridine Derivatives into Nanowires and Nanosheets
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b10935
Abstract: The spectroscopic and photophysical properties of organic materials in the films are widely influenced by their molecular packing morphologies and intermolecular interactions. Here, regioisomeric p... read more here.
Keywords: controlled self; self assembly; bond controlled; assembly regioisomeric ... See more keywords
Why Can Cationic Halogen Bond Donors Activate the Ritter-Type Solvolysis of Benzhydryl Bromide but Cationic Hydrogen Bond Donors Can Not?
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DOI: 10.1021/acsomega.0c03000
Abstract: It is found by experiment that the cationic halogen bond donors (cationic iodoimidazolium compounds) can activate the Ritter-type solvolysis of benzhydryl bromide, while the cationic hydrogen bond donors (cationic imidazolium compounds) could not. To understand… read more here.
Keywords: bond; hydrogen bond; halogen bond; bond donors ... See more keywords