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Themed collection 1st International Conference on Noncovalent Interactions

34 items
Open Access Perspective

Chalcogen bonding in synthesis, catalysis and design of materials

This Perspective highlights the use of chalcogen bonding as a versatile synthon for the synthesis, catalysis and construction of both organic and inorganic materials.

Graphical abstract: Chalcogen bonding in synthesis, catalysis and design of materials
Communication

Hydrogen bonding versus π-interactions: their key competition in sildenafil solvates

Herein we report the X-ray characterization of four sildenafil solvates where the conformation of the pyrazolo[3,4-d]pyrimidine and phenyl rings depends on the solvent.

Graphical abstract: Hydrogen bonding versus π-interactions: their key competition in sildenafil solvates
Communication

Characterization of the short O[double bond, length as m-dash]C⋯O[double bond, length as m-dash]C π-hole tetrel bond in the solid state

An in-depth structure database investigation and experimental charge density analysis of the O[double bond, length as m-dash]C⋯O[double bond, length as m-dash]C π-hole tetrel bonds.

Graphical abstract: Characterization of the short O [[double bond, length as m-dash]] C⋯O [[double bond, length as m-dash]] C π-hole tetrel bond in the solid state
Communication

Structure guided or structure guiding? Mixed carbon/hydrogen bonding in a bis-Schiff base of N-allyl isatin

A supramolecular motif listed as ‘carbon bonded’ or ‘hydrogen bonded’ may have the character of both. We highlight the hybrid character of the non-covalent interaction in a bis-Schiff base of N-allyl isatin by combining theory and experiment.

Graphical abstract: Structure guided or structure guiding? Mixed carbon/hydrogen bonding in a bis-Schiff base of N-allyl isatin
Communication

Tridentate C–I⋯O–N+ halogen bonds

N-Oxides can act as tridentate halogen bond acceptors, or as tetradentate ligands in a pseudo-μ4 mode with silver(I).

Graphical abstract: Tridentate C–I⋯O−–N+ halogen bonds
Communication

Fluorination promotes chalcogen bonding in crystalline solids

Flurorine promotes the electrophilicity of sulfur to the point that chalcogen bond formation affects the crystal packing in the solid.

Graphical abstract: Fluorination promotes chalcogen bonding in crystalline solids
Communication

Coordinated nitrate anions can be directional π-hole donors in the solid state: a CSD study

Within the CSD sp2 O-atoms cluster closer to the π-hole of NO3 when nitrate is coordinated to a metal.

Graphical abstract: Coordinated nitrate anions can be directional π-hole donors in the solid state: a CSD study
Communication

Ethynyl hydrogen bonds and iodoethynyl halogen bonds: a case of synthon mimicry

The common electrostatic features of ethynyl and iodoethynyl hydrogen- and halogen-bond donors, respectively, lead to synthon mimicry which can be employed in synthetic crystal engineering for the construction of identical supramolecular assemblies in the solid-state.

Graphical abstract: Ethynyl hydrogen bonds and iodoethynyl halogen bonds: a case of synthon mimicry
Open Access Communication

H-bond competition experiments in solution and the solid state

When two different H-bond acceptors compete for a single H-bond donor, the outcomes in crystal structures of simple molecules are consistent with the results of solution phase measurements in non-polar solvents.

Graphical abstract: H-bond competition experiments in solution and the solid state
Open Access Communication

The N-atom in [N(PR3)2]+ cations (R = Ph, Me) can act as electron donor for (pseudo) anti-electrostatic interactions

A CSD analysis and DFT study reveal that the nitrogen lone-pair in [N(PPh3)2]+ is partially intact and involved in intramolecular hydrogen bonding.

Graphical abstract: The N-atom in [N(PR3)2]+ cations (R = Ph, Me) can act as electron donor for (pseudo) anti-electrostatic interactions
Paper

Enhancement of anion recognition exhibited by a zinc-imidazole-based ion-pair receptor composed of C–H hydrogen- and halogen-bond donor groups

A 2-haloimidazole derivative behaves as an anion-pair receptor in which the anion is recognised by a combination of nonconventional interactions.

Graphical abstract: Enhancement of anion recognition exhibited by a zinc-imidazole-based ion-pair receptor composed of C–H hydrogen- and halogen-bond donor groups
Paper

Computational chemical analysis of Eu(III) and Am(III) complexes with pnictogen-donor ligands using DFT calculations

High selectivity of a P-donor ligand for Am(III) over Eu(III) is comparable to the soft acid classification of the HSAB rule and can be correlated with the covalency in f-orbital type MO surfaces.

Graphical abstract: Computational chemical analysis of Eu(iii) and Am(iii) complexes with pnictogen-donor ligands using DFT calculations
Paper

Halide ion recognition via chalcogen bonding in the solid state and in solution. Directionality and linearity

Benzylic selenocyanates are versatile anion receptors which operate in solution and in the solid state via chalcogen bonding interactions.

Graphical abstract: Halide ion recognition via chalcogen bonding in the solid state and in solution. Directionality and linearity
Open Access Paper

Cooperative effects between π-hole triel and π-hole chalcogen bonds

MP2/aug-cc-pVTZ calculations have been performed on π-hole triel- and chalcogen-bonded complexes involving a heteroaromatic compound. Both interactions exhibit cooperative/diminutive effect, depending on the role of the central heteroaromatic compound.

Graphical abstract: Cooperative effects between π-hole triel and π-hole chalcogen bonds
Paper

S⋯S and S⋯P chalcogen bonding in solution: a cryospectroscopic study of the complexes of 2,2,4,4-tetrafluoro-1,3-dithietane with dimethyl sulfide and trimethylphosphine

Experimental evidence on the formation of S⋯S and P⋯S chalcogen bonded complexes between 2,2,4,4-tetrafluoro-1,3-dithiethane and the Lewis bases dimethyl sulfide and trimethylphosphine is obtained using infrared spectroscopy of solutions in liquid krypton.

Graphical abstract: S⋯S and S⋯P chalcogen bonding in solution: a cryospectroscopic study of the complexes of 2,2,4,4-tetrafluoro-1,3-dithietane with dimethyl sulfide and trimethylphosphine
Open Access Paper

Pb⋯X (X = N, S, I) tetrel bonding interactions in Pb(II) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations

We report the synthesis and X-ray characterization of four new Pb(II) complexes of nicotinoylhydrazone and picolinoylhydrazone-based ligands and three different anionic co-ligands (acetate, thiocyanate and iodide) exhibiting relevant tetrel bonding interactions.

Graphical abstract: Pb⋯X (X = N, S, I) tetrel bonding interactions in Pb(ii) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations
Paper

Non-covalent tetrel bonding interactions in hemidirectional lead(II) complexes with nickel(II)-salen type metalloligands

Tetrel bonding interactions have been investigated in hetero-dinuclear nickel(II)/lead(II) complexes using MEP and DFT calculations.

Graphical abstract: Non-covalent tetrel bonding interactions in hemidirectional lead(ii) complexes with nickel(ii)-salen type metalloligands
Paper

On the σ, π and δ hole interactions: a molecular orbital overview

With molecular orbital theory it is possible to distinguish and design σ, π and the elusive δ electrostatic holes.

Graphical abstract: On the σ, π and δ hole interactions: a molecular orbital overview
Open Access Paper

Regulation of coin metal substituents and cooperativity on the strength and nature of tetrel bonds

Ab initio calculations have been performed for the tetrel-bonded dyad MCN⋯TF4 (M = Cu, Ag, and Au; T = C, Si, Ge, and Sn) and C2H4…MCN…TF4 and C2(CN)4…MCN…TF4.

Graphical abstract: Regulation of coin metal substituents and cooperativity on the strength and nature of tetrel bonds
Paper

Endo-/exo- and halogen-bonded complexes of conformationally rigid C-ethyl-2-bromoresorcinarene and aromatic N-oxides

Unlike that of the conformationally flexible C-ethyl-2-methylresorcinarene the structurally more rigid C4v cavity in C-ethyl-2-bromoresorcinarene prefers only small aromatic N-oxides stabilized through C–H⋯π interactions.

Graphical abstract: Endo-/exo- and halogen-bonded complexes of conformationally rigid C-ethyl-2-bromoresorcinarene and aromatic N-oxides
Paper

Complex electronic interplay of σ-hole and π-hole interactions in crystals of halogen substituted 1,3,4-oxadiazol-2(3H)-thiones

A detailed quantitative investigation of different σ and π-hole interactions present in the derivatives of halogen substituted 1,3,4-oxadiazol-2(3H)-thiones.

Graphical abstract: Complex electronic interplay of σ-hole and π-hole interactions in crystals of halogen substituted 1,3,4-oxadiazol-2(3H)-thiones
Paper

Rapid self-healing and anion selectivity in metallosupramolecular gels assisted by fluorine–fluorine interactions

Metal complexes from perfluoroalkylamide terpyridine self-assemble into anion selective gels, which manifest self-healing and thermal rearrangement in aqueous dimethyl sulfoxide.

Graphical abstract: Rapid self-healing and anion selectivity in metallosupramolecular gels assisted by fluorine–fluorine interactions
Open Access Paper

Interplay between the σ-tetrel bond and σ-halogen bond in PhSiF3⋯4-iodopyridine⋯N-base

The ternary complexes of PhSiF3⋯4-iodopyridine⋯N-base (N-base = HCN, NH3, NHNH2, and NH2CH3), PhTF3⋯4-iodopyridine⋯NH3 (T = C and Ge), PhSiY3⋯4-iodopyridine⋯NH3 (Y = H and Cl), PhSiF3⋯4-bromopyridine⋯NH3 have been investigated.

Graphical abstract: Interplay between the σ-tetrel bond and σ-halogen bond in PhSiF3⋯4-iodopyridine⋯N-base
Paper

The role of unconventional stacking interactions in the supramolecular assemblies of Hg(II) coordination compounds

We report nine Hg(II) complexes with piconyl hydrazone based ligands exhibiting relevant chelate–π interactions that have been characterized using DFT calculations.

Graphical abstract: The role of unconventional stacking interactions in the supramolecular assemblies of Hg(ii) coordination compounds
Open Access Paper

Weak interactions within nitryl halide heterodimers

Nitryl halides (XNO2, X = F, Cl, Br and I) are versatile molecules that exhibit several types of interactions within XNO2:YNO2 heterodimers mainly governed by dispersion.

Graphical abstract: Weak interactions within nitryl halide heterodimers
Paper

Behaviour of cation–pi interaction in presence of external electric field

External electric field effects cation–π interaction.

Graphical abstract: Behaviour of cation–pi interaction in presence of external electric field
Paper

Comparison of tetrel bonds and halogen bonds in complexes of DMSO with ZF3X (Z = C and Si; X = halogen)

A theoretical study of the complexes formed by dimethylsulfoxide (DMSO) with ZF3X (Z = C and Si; X = halogen) has been performed at the MP2/aug-cc-pVTZ level.

Graphical abstract: Comparison of tetrel bonds and halogen bonds in complexes of DMSO with ZF3X (Z = C and Si; X = halogen)
Open Access Paper

Chalcogen–chalcogen secondary bonding interactions in trichalcogenaferrocenophanes

Trichalcogenaferrocenophanes [Fe(C5H4E)2E′] (E, E′ = S, Se, Te) have been utilized to establish trends in solid-state non-covalent chalcogen–chalcogen interactions.

Graphical abstract: Chalcogen–chalcogen secondary bonding interactions in trichalcogenaferrocenophanes
Paper

Comparison of hydrogen, halogen, and tetrel bonds in the complexes of HArF with YH3X (X = halogen, Y = C and Si)

Ab initio calculations were performed in order to find equilibrium structures with tetrel, hydrogen or halogen bonds on the potential energy surfaces of the complexes formed between HArF and YH3X (X = halogen, Y = C and Si).

Graphical abstract: Comparison of hydrogen, halogen, and tetrel bonds in the complexes of HArF with YH3X (X = halogen, Y = C and Si)
Paper

Charge-displacement analysis as a tool to study chalcogen bonded adducts and predict their association constants in solution

The secondary interaction between an atom of tellurium and different Lewis bases has been studied by charge displacement analysis, providing a detailed description of the interaction and a computational insight into experimental data.

Graphical abstract: Charge-displacement analysis as a tool to study chalcogen bonded adducts and predict their association constants in solution
Paper

Halogen, chalcogen and pnictogen interactions in (XNO2)2 homodimers (X = F, Cl, Br, I)

XNO2 (X = F, Cl, Br and I) homodimers present a large variety of interactions. A combination of pnictogen and chalcogen is stronger than single halogen bonds.

Graphical abstract: Halogen, chalcogen and pnictogen interactions in (XNO2)2 homodimers (X = F, Cl, Br, I)
Paper

Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C–H⋯O[double bond, length as m-dash]C interaction

A set of organic compounds (pyrazole ester derivatives, viz. 5-[3-(substituted)-propoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester and 5-[2-(substituted)-ethoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester) was synthesized and their affinity and stability towards the acetone molecule were tested by NMR.

Graphical abstract: Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C–H⋯O [[double bond, length as m-dash]] C interaction
Paper

Supramolecular assemblies involving anion–π and lone pair–π interactions: experimental observation and theoretical analysis

The significant involvement of anion–π interactions in the self-assembly of supramolecular coordination networks has been shown by thorough theoretical investigation.

Graphical abstract: Supramolecular assemblies involving anion–π and lone pair–π interactions: experimental observation and theoretical analysis
Paper

Electrostatic compression on non-covalent interactions: the case of π stacks involving ions

34 items

About this collection

Noncovalent interactions (hydrogen, aerogen, halogen, chalcogen, pnictogen, tetrel and icosagen bonds, as well as cation-π, anion-π, lone pair-π, π-π stacking, agostic, pseudo-agostic, anagostic, dispersion-driven, lipophilic, etc.) concern weak forces of attraction formed between different molecules (intermolecular) or fragments of the same molecule (intramolecular). While these weak interactions were firstly taken into consideration by van der Waals in 1873, the understanding of their crucial role in synthesis, catalysis, crystal engineering, pharmaceutical design, molecular biology, molecular recognition, materials, etc. has been increasingly explored in the last few decades. Thus, it is timely to establish a general/regular series of International Conferences on Noncovalent Interactions (ICNI), the first of which is to be held on 2-6 September 2019 in Lisbon. The conference aims to bring together scientists from around the world working on this field in order to exchange ideas, discuss recent advances and future directions/plans.

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