Halogen Bonding: A Halogen-Centered Noncovalent Interaction Yet to Be Understood
نویسندگان
چکیده
منابع مشابه
Halogen Bonding in Crystal Engineering
The structural features of a molecule are determined by the covalent bonds within the molecule. Modification of the structure requires the breaking and creation of covalent bonds. Similarly, the intrinsic reactivity of a molecule arises from the covalently bonded functional groups and active sites on a molecule. Again, changing the properties requires modifications of the covalent bonds. Even i...
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Noncovalent interactions play an important role in many biological and chemical processes. Among these, hydrogen bonding is very well studied and is already routinely used in organocatalysis. This Short Review focuses on three other types of promising noncovalent interactions. Halogen bonding, chalcogen bonding, and anion-π bonding have been introduced into organocatalysis in the last few years...
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We have carried out extensive computational analyses of the structure and bonding mechanism in trihalides DX⋅⋅⋅A(-) and the analogous hydrogen-bonded complexes DH⋅⋅⋅A(-) (D, X, A=F, Cl, Br, I) using relativistic density functional theory (DFT) at zeroth-order regular approximation ZORA-BP86/TZ2P. One purpose was to obtain a set of consistent data from which reliable trends in structure and stab...
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Based on the bulkiness of the iodine atom, a non-planar conformation was expected for the title compound. Instead, its molecular structure is planar, as experimentally determined using single crystal X-ray diffraction, and confirmed theoretically by DFT calculations on the single molecule and the halogen pair paired molecules, therefore ruling out crystal packing forces as a principal factor le...
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ژورنال
عنوان ژورنال: Inorganics
سال: 2019
ISSN: 2304-6740
DOI: 10.3390/inorganics7030040