Ricerc@Sapienza

A third crystalline form of the title compound, C9H10O4, crystallizing in the centrosymmetric monoclinic space group P21/c, has been identified during screening for co-crystals. The asymmetric unit comprises a non-planar independent mol­ecule with a synplanar conformation of the OH group. The sterically bulky o-meth­oxy substituents force the carb­oxy group to be twisted away from the plane of the benzene ring by 74.10 (6)°. The carb­oxy group exhibits the acidic H atom disordered over two sites between two O atoms.

To date, despite the crucial role played by cytosine, uracil, and thymine in the DNA/RNA replication process, no examples showing isomorphic and isostructural behavior among binary co-crystals of natural or modified pyrimidine nucleobases have been so far reported in the literature.

In this study, we report a detailed experimental and theoretical investigation of three glycol
derivatives, namely ethane-1,2-diol, 2-methoxyethan-1-ol and 1,2-dimethoxy ethane. For the first
time, the X-ray spectra of the latter two liquids was measured at room temperature, and they were
compared with the newly measured spectrum of ethane-1,2-diol. The experimental diffraction patterns
were interpreted very satisfactorily with molecular dynamics calculations, and suggest that in liquid

In this study we have explored, by means of ab initio molecular dynamics, a subset of three different
protic ionic liquids (ILs). We present both structural and dynamical information of the liquid state of
these compounds as revealed by accurate ab initio computations of the interactions. Our analysis
figures out the presence of a strong hydrogen bond network in the bulk state, that is more stable in
those ILs characterised by a longer alkyl side chain. Indeed it becomes more long-lasting passing from