Collection of Czechoslovak Chemical Communications - digital archive 

Abstract

The report gives molecular-mechanical calculations of potential V(φ) of internal rotation around the central C-C bond in n-hexane with full geometry optimization. Basides the conformational dependence of the potential energy (strain energy), also torsion dependence of vibration entropy, zero point energy (E₀) and heat of formation have been calculated for hexane. Limitations of bond-drive technique in application to quantitative static and dynamic characterization of internal rotation are pointed out. Effect of the condensed phase on V(φ) has been assessed on the basis of a simplified model of medium as continuum.