The concept of interatomic bonds with more or less characteristic internuclear bond distances and bond energies is firmly established in molecular chemistry. The transfer of this concept to the world of intermolecular arrangements in crystals is appealing and has come into wide usage in discussions of actual and possible crystal structures. However, there are circumstances that render such a tr...

Binding constants Kobs, expressed per site and evaluated in the limit of zero binding density, are quantified as functions of salt (sodium acetate) concentration for the interactions of the oligopeptide ligand KWK6NH2 (designated L , with ZL 5 8 charges) with three single-stranded DNA oligomers (ss dT-mers, with uZDu 5 15, 39, and 69 charges). These results provide the first systematic experime...

In this work we present a set of force fields for nine synthetically relevant and/or structurally interesting N-heterocyclic carbenes, including imidazol-, thiazol-, triazol-, imidazolidin-, and pyridine-ylidenes. The bonding parameters were calculated by using a series of geometry optimizations by ab initio methods. For fitting the non-bonding interactions, a water molecule was employed as a p...