Thermodynamics and molecular dynamics of some ferrocene derivatives

The heat capacities of acetylferrocene, 1,1'-diacetylferrocene, and 1,1'-di ethylferrocene were investigated by low-temperature adiabatic calorimetry i n the temperature range from 5 to 300 K and their thermodynamic functions w ere calculated. The enthalpies of combustion of the substances were determi ned by calorimetry of combustion, and the thermodynamic functions of their formation were calculated by quantum chemistry methods. Inter- and intramol ecular interactions of the ferrocene derivatives were also studied by the m ethods of molecular mechanics and molecular dynamics.