Roberta Beccaria
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Naming Matters: Hydridic Hydrogen Atoms are Halogen, Chalcogen, and Pnictogen Bond Acceptors not “Hydridic Hydrogen Bond” Donors Open
The definition and classification of noncovalent interactions are essential for consistent communication in supramolecular chemistry. A recent paper introduced the term “hydridic hydrogen bond” to describe interactions where hydrogen atoms…
View article: Taxonomy of Chemical Bondings: Opportunities and Challenges
Taxonomy of Chemical Bondings: Opportunities and Challenges Open
The concept of the chemical bond is fundamental to chemistry, governing atomic interactions that define all known matter. Despite this central role, the classification and most convenient naming of chemical bonds remain subjects of debate …
View article: Taxonomy of Chemical Bondings: Opportunities and Challenges
Taxonomy of Chemical Bondings: Opportunities and Challenges Open
The concept of the chemical bond is fundamental to chemistry, governing atomic interactions that define all known matter. Despite this central role, the classification and most convenient naming of chemical bonds remain subjects of debate …
<sup>127</sup>I Solid‐State NMR Spectroscopy of Organic Periodates Featuring Halogen Bonded IO<sub>4</sub><sup>−</sup> ⋅ ⋅ ⋅ IO<sub>4</sub><sup>−</sup> Adducts Open
Hydroxyanions and oxyanions can overcome electrostatic repulsion between like charges to form supramolecular architectures whose formation is driven by non‐covalent interactions such as hydrogen bonds and halogen bonds (HaB). We report her…
Upgrade of Weak σ‐Hole Bond Donors via Cr(CO)<sub>3</sub> Complexation Open
Molecular recognition mediated by σ‐hole interactions is enhanced as the electrostatic potential at the σ‐hole becomes increasingly positive. Traditional methods to strengthen σ‐hole donor ability of atoms such as halogens often involve co…
Proton delocalization in short hydrogen bonds assembling HSeO<sub>4</sub><sup>−</sup> anions into supramolecular adducts Open
H-bonded supramolecular anionic chains of HSeO 4 − display asymmetrically delocalized protons. In the case of asymmetric double well potential, there is a proton transfer in the first vibrationally excited state.
Predicting the Binding of Small Molecules to Proteins through Invariant Representation of the Molecular Structure Open
We present a computational scheme for predicting the ligands that bind to a pocket of a known structure. It is based on the generation of a general abstract representation of the molecules, which is invariant to rotations, translations, an…
View article: Tetrel Bond Affects the Self‐Assembly of Acetylcholine and its Analogues and is an Ancillary Interaction in Protein Binding
Tetrel Bond Affects the Self‐Assembly of Acetylcholine and its Analogues and is an Ancillary Interaction in Protein Binding Open
The −N + (CH 3 ) 3 residue is present in acetylcholine (ACh) and in many of its analogues which are used as selective ACh agonist or antagonists for human therapy. The X‐ray structures of four ACh derivatives show the presence of short and…
Predicting the binding of small molecules to proteins through invariant representation of the molecular structure Open
We present a computational scheme for predicting the ligands that bind to a pocket of known structure. It is based on the generation of a general abstract representation of the molecules, which is invariant to rotations, translations and p…
CCDC 2270458: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2270454: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2270464: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2270459: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
Anion⋯anion self-assembly under the control of σ- and π-hole bonds Open
Attractive interactions between molecules of like charges can be driven by the presence of areas of depleted electron density (σ and π-holes) on molecules, resulting in anion–anion self-assemblies that are ubiquitous, also found in biomole…
Chalcogen and Hydrogen Bond Team up in Driving Anion⋅⋅⋅Anion Self‐Assembly Open
H‐selenite anions (HSeO 3 − ) form in the solid unprecedented anionic supramolecular chains wherein single units are assembled via alternating short Se⋅⋅⋅O and H⋅⋅⋅O contacts. Crystallographic analyses and computational studies (the quantu…
CCDC 2243747: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2243731: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2243720: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2243746: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2227009: Experimental Crystal Structure Determination
CCDC 2227009: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
Halogen Bonding Assembles Anion⋅⋅⋅Anion Architectures in Non‐centrosymmetric Iodate and Bromate Crystals Open
Single crystal X‐ray diffraction of iodate and bromate salts shows that the I and Br atoms in IO 3 − and BrO 3 − anions form short and linear O−I/Br ⋅⋅⋅ O contacts with the O atoms of nearby anions. Non‐centrosymmetric systems are formed w…
View article: Chalcogen Bonding (ChB) as a Robust Supramolecular Recognition Motif of Benzisothiazolinone Antibacterials
Chalcogen Bonding (ChB) as a Robust Supramolecular Recognition Motif of Benzisothiazolinone Antibacterials Open
1,2‐benzisothiazol‐3(2H)‐one derivatives are highly active against a broad spectrum of fungi as well as Gram positive and Gram negative bacteria. For this reason they are extensively used, for example, as additives in detergents, leather p…