Collect. Czech. Chem. Commun. 1982, 47, 2323-2332

Molecular-mechanical calculation of torsion potential in hexane

Ján Gajdoš and Tomáš Bleha

Polymer Institute, Slovak Academy of Sciences, 842 36 Bratislava


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.