Intermolecular interactions of different configurations in the HOClO3···CO and HOClO3···H2O dyad and CO···HOClO3···H2O triad systems have been studied at MP2/6-311++G(2d,2p) computational level. Molecular geometries, binding energies, cooperative energies, many-body interaction energies, and Energy Decomposition Analysis (EDA) were eval...

Magnetic properties of a Heisenberg diamondlike spin chain model for purely organic molecule-based ferrimagnets are investigated by means of the many-body Green's function method within random phase approximation. The molecule-based ferrimagnet is composed of S=1 biradical and S=1/2 monoradical molecules alternating with intermolecular antiferromagnetic (AF) interactions, and the S=1 site is co...

The major reason for the prediction of thermodynamic properties of mercury lies in the fact that itsintermolecular interactions highly depend on temperature and density. Internal pressure is a good criterion toinvestigate the density dependence of the interatomic interactions. Because its physical base is a forcetending to close together the molecules that is intermolecular interactions, and as...

the major reason for the prediction of thermodynamic properties of mercury lies in the fact that itsintermolecular interactions highly depend on temperature and density. internal pressure is a good criterion toinvestigate the density dependence of the interatomic interactions. because its physical base is a forcetending to close together the molecules that is intermolecular interactions, and as...

Rubrene is one of the most studied organic semiconductors to date due to its high charge carrier mobility which makes it a potentially applicable compound in modern electronic devices. Previous electronic device characterizations and first principles theoretical calculations assigned the semiconducting properties of rubrene to the presence of a large overlap of the extended π-conjugated core be...

The rational design and synthesis of a supramolecular reagent (SR) composed of two distinct hydrogen bonding sites (pyrazole-benzamide), and four co-crystals resulting from reactions between this SR and a variety of carboxylic acids are described; the observed primary intermolecular interaction is consistent and predictable in each case.

In the title compound, C(8)H(12)NO(+)·C(7)H(3)N(2)O(6) (-), the anilinium and hydroxyl protons of the cation result in N-H⋯O, N-H⋯(O,O) and O-H⋯O hydrogen-bonding inter-actions with carboxyl-ate O-atom acceptors, forming a two-dimensional network structure. An intermolecular C-H⋯O interaction is also present.

The first structure of an aromatic bis(trifluoroborate) dipotassium salt, elucidated by the combination of crystallography, DFT calculations, topological and non-covalent interaction analysis, discloses a 3D network undergoing spontaneous self-assembly thanks to the massive participation of weak intra- and intermolecular interactions for which fluorine atoms proved to play a leading role.

We demonstrate that intermolecular stacking is capable of forming one-dimensional arrays of a blunt-ended 3-helix DNA motif. The array can be visualized in the atomic force microscopy through conjugated streptavidin nanoparticles. We estimate the strength of the triple stacking interaction to be -8.6 kcal mol(-1).

We have shown the conversion of an amyloid fiber forming nucleation pathway of polyglutamine (polyGln) to a non-nucleated pathway, generating nanospherical amyloid particles. This is achieved by engineering an intermolecular salt bridge interaction between the positively charged lysine and the negatively charged glutamate residues, in two polyGln rich peptides. The mechanism of their formation ...