CONFORMATIONAL-ANALYSIS OF N-ALKANES USING DENSITY-FUNCTIONAL THEORY - COMPARISON WITH AB-INITIO CALCULATIONS

Relative conformational energies of n-butane, n-pentane and n-hexane w ere calculated by the DFT method (Becke's exchange and Lee, Yang and P arr's correlation functionals) with the 6-31G basis set. The calculat ed energies were compared with experimental values and ab initio calcu lations. The DFT relative conformational energies agree better with th e MP4 energies and experimental values than the HF energies.