A new class of platinum(ii) terpyridine complexes with a phosphole-derived bridging alkynyl ligand have been prepared. The X-ray crystal structure of complex 2 has been determined, and reveals a polymeric zig-zag chain structure with the existence of π-π stacking interactions. The photophysical properties have also been studied, with 3MLCT/3LLCT phosphorescence exhibited in degassed CH2Cl2; the...

As is well established, mastery to precise control of the layer number, stacking order of graphene, and the size of single-crystal monolayer graphene is very important for both fundamental interest and practical applications. In this report, millimeter-sized single-crystal monolayer graphene has been synthesized to multilayer graphene on Cu by chemical vapor deposition. The relationship of the ...

A novel cocrystal of picric acid/acetophenone was prepared by solvent evaporation method and the crystal structure was characterized by single crystal X-ray diffraction. Analysis of the crystal structure shows that the hydrogen bonding, van der Waals and π-π stacking are the main driving forces for the cocrystal formation. Density functional theory (DFT) calculation was performed to better unde...

This work presents a proposed mechanism for fabricating Y-shaped nanorods, demonstrates the feasibility of the proposal through classical molecular dynamics simulations, and validates the simulations through magnetron sputter deposition experiments. The proposed mechanism relies primarily on the formation of stacking faults during deposition and to a lesser degree on diffusion kinetics and geom...

Stability of the ;-; stacking interactions in the substituted-coronene||cyclooctatetraene complexes wasstudied using the computational quantum chemistry methods (where || denotes ;–; stackinginteraction, and substituted-coronene is coronene which substituted with four similar X groups; X =OH, SH, H, F, CN, and NO). There are meaningful correlations between changes of geometricalparameters and t...

Biophysical properties of DNA such as its longitudinal and torsional persistence length govern many processes and phenomena in biology, DNA nanotechnology and biotechnology. It has, for example, long been known that the circularization efficiency of short DNA fragments shows a periodic pattern where fragments with integer helical turns circularize much more efficiently than those with odd helic...

B-A transition and DNA condensation are processes regulated by base sequence and water activity. The constraints imposed by interhelical interactions in condensation compromise the observation of the mechanism by which B and A base-stacking modes influence the global state of the molecule. We used a single-molecule approach to prevent aggregation and mechanical force to control the intramolecul...

Human Cytochrome P450 3A4 (CYP3A4) is an important member of the cytochrome P450 superfamily with responsibility for metabolizing ~50% of clinical drugs. Experimental evidence showed that CYP3A4 can adopt multiple substrates in its active site to form a cooperative binding model, accelerating substrate metabolism efficiency. In the current study, we constructed both normal and cooperative bindi...