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Themed collection Bunsentagung 2020: Understanding Dispersion Interactions in Molecular Chemistry

10 items
Paper

Structures and internal dynamics of diphenylether and its aggregates with water

We report on a detailed multi-spectroscopic analysis of the structures and internal dynamics of diphenylether and its aggregates with up to three water molecules by employing molecular beam experiments.

Graphical abstract: Structures and internal dynamics of diphenylether and its aggregates with water
Open Access Paper

Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction

We develop a frequency correction scheme for the stretch and bending modes of liquid water, which substantially improves the prediction of the vibrational spectra.

Graphical abstract: Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction
Open Access Paper

Evaluation of bismuth-based dispersion energy donors – synthesis, structure and theoretical study of 2-biphenylbismuth(III) derivatives

Intramolecular Bi⋯π arene London dispersion interactions in (biphenyl)3−xBiXx amount to ca. 20 kJ mol−1 with distances of 3.8–4.0 Å.

Graphical abstract: Evaluation of bismuth-based dispersion energy donors – synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives
Paper

The influence of intermolecular coupling on electron and ion transport in differently substituted phthalocyanine thin films as electrochromic materials: a chemistry application of the Goldilocks principle

Optimum molecular substitution in organic thin films is established to facilitate electron and ion transport and, thereby, fast reversible electrochromic switching.

Graphical abstract: The influence of intermolecular coupling on electron and ion transport in differently substituted phthalocyanine thin films as electrochromic materials: a chemistry application of the Goldilocks principle
Open Access Paper

Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

Graphical abstract: Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites
Paper

Dissecting intermolecular interactions in the condensed phase of ibuprofen and related compounds: the specific role and quantification of hydrogen bonding and dispersion forces

Hydrogen bonding and dispersion interaction in liquid ibuprofen is analyzed by thermodynamic methods, infrared spectroscopy and quantum chemistry.

Graphical abstract: Dissecting intermolecular interactions in the condensed phase of ibuprofen and related compounds: the specific role and quantification of hydrogen bonding and dispersion forces
Open Access Paper

Three-dimensional docking of alcohols to ketones: an experimental benchmark based on acetophenone solvation energy balances

Jet FTIR spectroscopy of acetophenone–methanol balances reveals subtle solvation energy preferences by dispersion-tuning of the alkyl groups.

Graphical abstract: Three-dimensional docking of alcohols to ketones: an experimental benchmark based on acetophenone solvation energy balances
Open Access Paper

The reduced cohesion of homoconfigurational 1,2-diols

Homochiral encounters of vicinal diols are blocked from relaxing to the heterochiral global minimum dimer structure in supersonic jet expansions.

Graphical abstract: The reduced cohesion of homoconfigurational 1,2-diols
Paper

Surface grafted agents with various molecular lengths and photochemically active benzophenone moieties

Homologues of benzophenone silane, a covalently graftable, photochemically active surface functionalizing agent, are investigated as surface functionalization agents for both small particles and planar substrates.

Graphical abstract: Surface grafted agents with various molecular lengths and photochemically active benzophenone moieties
Open Access Paper

Revised values for the X23 benchmark set of molecular crystals

A revised reference value set for molecular crystals: X23b; new cell volumes and lattice energies including volumetric expansion due to zero-point energy and thermal effects.

Graphical abstract: Revised values for the X23 benchmark set of molecular crystals
10 items

About this collection

Physical Chemistry Chemical Physics (PCCP) is proud to publish the official themed issue of the annual Bunsentagung meeting, organised by the Deutsche Bunsen-Gesellschaft, this year held 1 – 3 April 2020 in Gießen, Germany.

Bunsentagung 2020 focuses on dispersion interactions and their multifold manifestations in chemistry. Dispersion is the driving force for molecular aggregation that plays a key role in the thermodynamic stability of (meta)stable structures, molecular recognition, chemical selectivity through transition-state stabilization, protein folding, enzyme catalysis, and many more. Despite the pioneering work of London and others in the 1930s, our understanding of dispersion interactions only recently has become much better.

The aim of the Bunsentagung and the devoted PCCP themed collection is therefore to highlight the progress in a rapidly developing field encompassing both experiment and theory.

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