engleski

Iterative Method for Finding Low-Energy Conformations Based on the Model of Overlapping Spheres: Application to Alkanes

A new approximate function for estimation of conformational potential from the excluded volume inside the sphere centered at the molecular centre of molecule (model of overlapping spheres) is proposed. The value of the function was successfully correlated with the conformational energies of six simple alkanes (from butane to isoheptane). The iterative procedure based on the minimisation of excluded volume is discussed. The method was checked on n-decane and five of its branched derivatives (up to C18H38). The method appears to be very efficient in finding the low-enrgy conformations of normal alkanes but, for branched molecules, it yielded conformations of higher energy in some cases. The method can be regarded as a simple and fast procedure for finding low-energy conformations.

molecular mechanics; excluded volume

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