The work deals with the establishment of the dependence of the vibrational frequencies of strong O–H⋯O and N–H⋯O hydrogen bonds for the diagnosing the bonds themselves. To this end, the Raman spectra of a large number of different normal and deutero-substituted crystals characterized by the presence of strong O–H⋯O and N–H⋯O bonds are measured and the quantum chemical calculation is performed for one of these compounds. The dependence of the O–H stretching frequency on the O⋯O distance is constructed differing from that previously known for short O⋯O contacts. The mechanisms of significant broadening of the O–H vibration band in strong O–H⋯O hydrogen bonds are considered. Different dependences of the N–H vibrational frequencies in N–H⋯O bonds are reported and the causes of this diversity are discussed.

This work is devoted to experimental (X-ray photoelectron) and theoretical investigations of electron density distribution in Pd(II) β-diketonate complexes. Data about the electronic structure (effective charges, core level energies) of the compounds are compared with their thermodynamic parameters (thermal stability, vaporization enthalpy). In molecular crystals of Pd(II) β-diketonates, the volatility of the complexes and vaporization enthalpy ΔH _T ⁰ depend not only on van der Waals interactions, but also on electrostatic interactions of molecules in crystal.

Volatile heterobimetallics based on Pb(hfac)₂ as a host material and a range of Pd(ii) β-diketonates have been studied to trace the influence of the nature of initial monometallic complexes on the structure, composition and thermal properties.