Temperature evolution of cluster structure in n-hexanol, isolated in Ar and N-2 matrices and in condensed states

摘要

Matrix isolation method allows investigating individual molecules and clusters. Basing on the registered spectra, one can obtain the information on cluster structures in n-hexanol and the changing of these structures during phase transitions. Using quantum chemical methods, the energy of hydrogen bonds for clusters of different sizes and their spatial parameters were calculated. A comparison of experimentally registered and theoretically calculated IR spectra of n-hexanol was made.