Conformational and vibrational study of di-n-propyl and di-i-propylphosphonates by MM/QM method

摘要

A conformational search by MM/QM methods was realized for the din-propyl and di-i-propylphosphonates. The normal mode frequencies and corresponding vibrational assignments were examined theoretically using the hybrid functional B3LYP and the 6-31G* basis set, and were compared with the experimental spectra. It was possible to arrive at an accurate spectral assignment without the utilization of scaling factors including the region between 1,200 and 850 cm(-1), which is the most complicated spectral region for the assignment. (c) 2005 Wiley Periodicals, Inc.