Hydrogen bonding underpins the properties of a vast array of systems spanning a wide variety of scientific fields. From the elegance of base pair interactions in DNA to the symmetry of extended supramolecular assemblies, hydrogen bonds play an essential role in directing intermolecular forces. Yet fundamental aspects of the hydrogen bond continue to be vigorously debated. Here we use dynamic fo...

We discuss theoretically the geometric and electronic structure properties of the thiazolidinedione derivative A and its hydrogen-bonded complex in dimethylformamide (DMF) solution in the S0 and S1 states. To gain insight into the photoinduced coupled excited-state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) associated with intermolecular hydrogen bonding, the poten...

The structure and hydrogen bonding of water molecules provides this unique solvent with properties essential to many physical, chemical, and biological processes. The intermolecular hydrogen bonding between water molecules in the bulk medium is disrupted at the surface, imparting the surface with unique structural and thermodynamic properties. We provide an overview of a range of experimental s...

Hydrogen bonded poly(acrylic acid) (PAA)/poly(ethylene oxide) (PEO) layer-by-layer assemblies are highly elastomeric, but more permeable than ionically bonded thin films. In order to expand the use of hydrogen-bonded assemblies to applications that require a better gas barrier, the effect of assembling pH on the oxygen permeability of PAA/PEO multilayer thin films was investigated. Altering the...

A novel tetranuclear Ir(iii) complex involving unprecedented coordination modes of alloxazine formed a closed pi-space by intermolecular hydrogen bonding and the counter anions encapsulated in the space could be exchanged via self-assembly.

A recent paper (Phys. Rev. Lett. 109, 173201, 2012) has introduced the concept of vibrational conical intersections as a potential source of ultrafast vibrational relaxation, using the coupling between high-frequency OH modes and low-frequency intramolecular hydrogen bonding modes of malonaldehyde as an example. Here, the question is addressed whether such conical intersections may also appear ...

We present detailed theoretical studies of the H-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. In this study, an investigation on intermolecular interactions in X-NU (X = CH2, SiH2,BH, AlH, NH, PH, O and S) complexes is carried out using density functional theory. The calculations are conducted on B3L...