Intermolecular B-N coordination has been recognized as a promising driving force for molecular self-organization. However, direct utilization of this intermolecular interaction as building bridge for the supramolecular self-assembly of chemical functionalities to form nano-sized architectures remains a daunting challenge. Here, we outline a multiple intermolecular B-N coordination based supramo...

Intermolecular interactions involving pi-pi interaction and hydrogen bonding are used to create one-dimensional molecular nanostructures of hexasubstituted aromatics. Site-selective steady state fluorescence, time-resolved fluorescence, scanning electron microscopy, and atomic force microscopy measurements detail the intermolecular interactions that drive the aromatic molecules to self-assemble...

An extension of the anisotropic united atoms intermolecular potential model is proposed for nitriles. The electrostatic part of the intermolecular potential is calculated using atomic charges obtained by a simple Mulliken population analysis. The repulsion-dispersion interaction parameters for methyl and methylene groups are taken from transferable AUA4 literature parameters [Ungerer et al., J....

We study the role of the attractive intermolecular forces in the viscous regime of a simple glass-forming liquid by using computer simulations. To this end, we compare the structure and the dynamics of a standard Lennard-Jones glass-forming liquid model with and without the attractive tail of the interaction potentials. The viscous slowing down of the two systems is found to be quantitatively a...

The formation of aqueous intermolecular dimers is governed by both the nature and strength of the intermolecular interactions and the entropy of dissolution. The former interaction energies are determined by the polarity of the solvent and the functionality of the solute. Using quantum chemical methods, we probe the energetics of dimer formation of representative compounds found in coffee well ...

An approximate formula is derived and implemented in the general effective fragment potential (EFP2) method to model the intermolecular charge transfer interaction. This formula is based on second order intermolecular perturbation theory and utilizes canonical molecular orbitals and Fock matrices obtained with preparative self-consistent field calculations. It predicts charge transfer energies ...

The gold(I) phosphinine complexes [AuCl(C5H2P-2,6-Me2-4-Ph)] and [AuCl(C5H2P-2,4,6-Ph3)] were prepared and structurally characterised by single-crystal X-ray diffraction studies. In the former case, individual molecules are aggregated in the crystal as crossed dimers with an Au···Au distance of 3.60 Å, compatible with a weak aurophilic interaction. In the latter case, intermolecular Au···π inte...

In the crystal of the title compound, the quinone fragment of the host (1) participates in weak D-A interactions with a neighboring naphthalene moiety of 1 and with the guest molecule via fairly short intermolecular face-to-face contacts. An intermolecular electrostatic interaction between a quinone-oxygen atom and a neighboring quinone ring is suggested by short O...C contacts. There exist sev...