Using first principles calculations, we predict a complex multifunctional behavior in cobalt bis(dioxolene) valence tautomeric compounds. Molecular spin-state switching is shown to dramatically alter electronic properties and corresponding transport properties. This spin state dependence has been demonstrated for technologically relevant coordination polymers of valence tautomers as well as for...

The antharquinone-based chromophore of 11-hydroxyaklavinone is present in the structure of an anticancer agent, daunomycin. On the other hand, aklavinone is the parent aglycone of certain anthracycline antibiotics that possess anti-cancer activity too. The structures of aklavinone and its 11-hydroxy derivative have many -OH groups, and two keto groups which may take place in certain tautomeric ...

A series of new 8-arylhydrazono-2-(benzylsulfanyl)-7H-purin-6-ones 6 were synthesized, their electronic absorption spectra in different organic solvents of varying polarities were investigated and their acid dissociation constants in both the ground and excited states were determined spectrophotometrically. The tautomeric structures of such products were elucidated by spectral analyses and corr...

The catalytic mechanism of Bacillus subtilis guanine deaminase (bGD), a Zn metalloenzyme, has been investigated by a combination of quantum mechanical calculations using the multilayered ONIOM method and molecular dynamics simulations. In contrast to a previously proposed catalytic mechanism, which requires the bound guanine to assume a rare tautomeric state, the ONIOM calculations showed that ...

A new cobalt bis(semiquinone) valence tautomer is reported featuring a terthienyl substituent, which undergoes electropolymerization to produce a valence tautomeric conducting metallopolymer.

Abstract The formation of complex organic molecules by simulated secondary electrons generated in the track galactic cosmic rays was investigated interstellar ice analogs composed methanol and carbon dioxide. processed ices were subjected to temperature-programmed desorption mimic transition a cold molecular cloud warmer star-forming region. Reaction products detected as they sublime using phot...

Protein-ligand complexes are often consulted for the understanding of binding modes and mechanisms of action as well as the development of novel drugs. Unfortunately the resolution of most x-ray structures is too low to resolve hydrogen atoms. However, hydrogen positions play a major role in the analysis of important interaction types as hydrogen bonding or metal interactions. Therefore, it is ...

The accurate replication of DNA requires the formation of complementary hydrogen bonds between a template base and the base moiety of an incoming deoxynucleotide-5'-triphosphate. Recent structural studies suggest that some DNA polymerases contribute additional constraints by interrogating the minor groove face of the incoming and template bases. Therefore, the hydrogen bond-donating or -accepti...