Influence of the electron correlation on computed properties of furan oligomers

Ab initio calculations at HF and MP2 levels have been carried out for bi an d trifuran systems. Internal rotation barriers, optimized geometries, orbit al energies, and vibrational spectrum calculated with a 6-31G basis set are reported. Charge transfer between H and O seems to be responsible for plan ar configuration of the most stable conformers. Results indicate that calcu lations with correlated wavefunctions are mandatory to adequately describe these systems. The effect of electron correlation on computed properties is discussed. (C) 2001 Elsevier Science B.V. All rights reserved.