The inelastic neutron scattering of two benzyic amide [2]catenanes

摘要

The inelastic neutron scattering (INS), spectra of the isophthaloyl [2]catenane and the sebacoyl [2]catenane are measured and compared with simulated spectra obtained by molecular dynamic~ (MD), based on a molecular mechanics model (MM), that has been extensively used before to trea1 this class of molecules. Both the isolated molecule approximation (1MA), and the crystal approach, implemented through boundary conditions, are used. Good agreement with the experiments is mel for the spectra of the two catenanes for the location of the most prominent bands. The crystaJ calculations give better intensity distributions than the 1MA. Further analysis of the simulation~ shows that the combination of INS spectroscopy and MD is well suited to assess the strength oj intramolecular and intermolecular hydrogen bonds that are the crucial interactions that govern the dynamics of these systems.