Iron complexes derived from 6-diaminotriazyl-2,2'-bipyridines display spin crossover behaviour, and hydrogen bonding-controlled self-assembly with a suitable barbiturate partner can modulate the crossover from mixed low and high spin to high spin. This system is the first to use solution-phase self-assembly of complementary hydrogen-bonding organic species to modulate spin state.

In the title compound, C13H13NO4, the asymmetric unit contains four independent mol-ecules, each exhibiting an intra-molecular N-H⋯O hydrogen bond. The ethyl group in one of the four mol-ecules is disordered, with a refined occupancy ratio of 0.295 (16):0.705 (16). A face-to-face stacking inter-action is found between the benzene rings of the quinoline units of two of the mol-ecules [centroid-c...

We study the dynamics of the formation of multiple hydrogen bonds between ionic liquid anions and cellulose using molecular dynamics simulations. We examine fifteen different ionic liquids composed of 1-alkyl-3-methylimidazolium cations ([Cnmim], n = 1, 2, 3, 4, 5) paired with either chloride, acetate or dimethylphosphate. We map the transitions of anions hydrogen bonded to cellulose into diffe...

A tripodal receptor featuring three inwardly-directed hydrogen-bond donors binds covalently bound fluorine atoms of trifluoroborates through hydrogen-bonding.

A hydrogen bonding pathway between polydimethylsiloxane (PDMS) and hydroxyl groups on a silica surface was studied using quantum chemistry calculations of disiloxane and hexamethyldisiloxane molecules with small silica clusters. A newly developed classical force field for PDMS was developed for atomistic molecular dynamics simulation studies of PDMS – silica nanocomposites to determine the effe...

Vibrational probes can provide a direct readout of the local electrostatic field in complex molecular environments, such as protein binding sites and enzyme active sites. This information provides an experimental method to explore the underlying physical causes of important biomolecular processes such as binding and catalysis. However, specific chemical interactions such as hydrogen bonds can h...

We investigate the quantum dynamical nature of hydrogen bonding in 1,2-ethanediol and monohydrated 1,2-ethanediol using different levels of ab initio theory. Global full-dimensional potential energy surfaces were constructed from PW91/cc-pVDZ, B3LYP/cc-pVDZ, and MP2/cc-pVDZ ab initio data for gas-phase and monohydrated 1,2-ethanediol, using a modified Shepard interpolation scheme. Zero-point en...

Determination of structure and folding of certain classes of proteins remains intractable by conventional structural characterization strategies and has spurred the development of alternative methodologies. Mass spectrometry-based approaches have a unique capacity to differentiate protein heterogeneity due to the ability to discriminate populations, whether minor or major, featuring modificatio...

The diversity of the self-assembled structures of a Cu complex via hydrogen bonding, including a square planar unit, is reported. The Cu complex forms two self-assembled structures by hydrogen bonding, depending on the acidity of the recrystallization conditions. A linear chain structure can be produced under acidic conditions, and a three-dimensional network structure is observed under basic c...