Binding mechanisms in supramolecular complexes

HJ Schneider - Angewandte Chemie International Edition, 2009 - Wiley Online Library
Forces to reckon with: Supramolecular complexes, such as the one shown, are normally
based on a combination of different interactions such as ion pairing, hydrogen bonds, and …

Perfluoroaryl⋯ aryl interaction: The most important subset of π-hole⋯ π bonding

W Wang, WX Wu, Y Zhang, WJ ** - Chemical Physics Reviews, 2024 - pubs.aip.org
The perfluoroaryl⋯ aryl interaction, the most important subset of π-hole⋯ π bonding, refers to
the attractive stacking interaction between a perfluoroaryl group and an aryl group. In …

Investigation of the benzene-dimer potential energy surface: DFT/CCSD (T) correction scheme

O Bludský, M Rubeš, P Soldán… - The Journal of chemical …, 2008 - pubs.aip.org
A novel method, designated as the density functional theory/coupled-cluster with single and
double and perturbative triple excitation [DFT/CCSD (T)] correction scheme, was developed …

Sulfur, not too far behind O, N, and C: SH··· π hydrogen bond

HS Biswal, S Wategaonkar - The Journal of Physical Chemistry A, 2009 - ACS Publications
We report hydrogen-bonded complexes of H2S with indole and 3-methyl indole stabilized by
the S− H··· π interaction. It is interesting to discover that although sulfur and its hydrides are …

Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons

R Podeszwa, K Szalewicz - Physical Chemistry Chemical Physics, 2008 - pubs.rsc.org
Dimers of several polycyclic aromatic hydrocarbons (PAHs): naphthalene, anthracene and
pyrene have been investigated by symmetry-adapted perturbation theory based on the …

An efficient algorithm for the density-functional theory treatment of dispersion interactions

J Gräfenstein, D Cremer - The Journal of chemical physics, 2009 - pubs.aip.org
The quasi-self-consistent-field dispersion-corrected density-functional theory formalism
(QSCF-DC-DFT) is developed and presented as an efficient and reliable scheme for the DFT …

Bindungsmechanismen in supramolekularen Komplexen

HJ Schneider - Angewandte Chemie, 2009 - Wiley Online Library
Abstract Kräfte‐Sammelsurium: Supramolekulare Komplexe, wie der gezeigte, beruhen
meist auf einer Kombination unterschiedlichster Wechselwirkungen, wie Ionenpaarbildung …

Symmetrical bifurcated halogen bond: design and synthesis

B Ji, W Wang, D Deng, Y Zhang - Crystal growth & design, 2011 - ACS Publications
The main purpose of this work is to extend the application of the symmetrical bifurcated
halogen bond in crystal engineering. For this purpose, the optimization of this …

Vibration–rotation-tunneling states of the benzene dimer: an ab initio study

A van Der Avoird, R Podeszwa, K Szalewicz… - Physical Chemistry …, 2010 - pubs.rsc.org
An improved intermolecular potential surface for the benzene dimer is constructed from
interaction energies computed by symmetry-adapted perturbation theory, SAPT (DFT), with …

Mechanism and cellular kinetic studies of the enhancement of antioxidant activity by using surface‐functionalized gold nanoparticles

L Du, S Suo, G Wang, H Jia, KJ Liu… - … –A European Journal, 2013 - Wiley Online Library
The enhanced antioxidant activity of surface‐functionalized gold nanoparticles (AuNPs)
synthesized by self‐assembly has attracted great attention, but little is known about the …