Journal ArticleDOI
Energetic effects between halogen bonds and anion-π or lone pair-π interactions: a theoretical study.
TLDR
1,4-diiodo-perfluorobenzene, a very effective building block for crystal engineering based on halogen bonding, is selected in this work both as electron-deficient π aromatic ring and as halogen bond donor.Abstract:
Energetic effects between halogen bonds and anion-π or lone pair-π interactions have been investigated by means of ab initio MP2 calculations. 1,4-diiodo-perfluorobenzene, a very effective building block for crystal engineering based on halogen bonding, is selected in this work both as electron-deficient π aromatic ring and as halogen bond donor. Additive and diminutive effects are observed when halogen bonds and anion-π/lone pair-π interactions coexist in the same complex, which can be ascribed to the same direction of charge transfer for the two interactions. These effects have been analyzed in detail by the structural, energetic, and AIM properties of the complexes. Finally, experimental evidence of the combination of the interactions has been obtained from the Cambridge Structural Database.read more
Citations
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Journal ArticleDOI
Cooperativity in Noncovalent Interactions.
Journal ArticleDOI
The Bright Future of Unconventional σ/π-Hole Interactions
TL;DR: The physical nature of σ- and π-hole interactions is described, a selection of inquiries that utilise ρ- andπ-holes are presented, and an overview of analyses of structural databases (CSD/PDB) that demonstrate how prevalent these interactions already are in solid-state structures are given.
Journal ArticleDOI
σ-Hole Bond vs π-Hole Bond: A Comparison Based on Halogen Bond.
TL;DR: The σ-hole and π-hole are the regions with positive surface electrostatic potential on the molecule entity; the former specifically refers to the positive region of a molecular entity along extension of the Y-Ge/P/Se/X covalent ρ-bond.
Journal ArticleDOI
Anion−π Interactions with Fluoroarenes
Journal ArticleDOI
Interplay between non-covalent interactions in complexes and crystals with halogen bonds
TL;DR: In this article, the structure and properties of complexes and crystals with halogen bonding accompanied by different secondary non-covalent interactions are summarized and modern methods and approaches used to provide clear and reproducible estimates of the strength of halogen bonds are analyzed.
References
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Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
Book
Atoms in molecules : a quantum theory
TL;DR: In this article, the quantum atom and the topology of the charge desnity of a quantum atom are discussed, as well as the mechanics of an atom in a molecule.
Journal ArticleDOI
The Cambridge Structural Database: a quarter of a million crystal structures and rising
TL;DR: The Cambridge Structural Database now contains data for more than a quarter of a million small-molecule crystal structures, and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.
Book
An Introduction to Hydrogen Bonding
TL;DR: In this paper, the authors discuss the properties of strong and moderate hydrogen bonds in biological molecules and include inclusion of inclusion compounds in the graph set theory of graph set theories, which is used in this paper.