Fourier Transform Raman and Infrared Spectral Investigations of 2,6-dimethy1-2,5- heptadien-4-one

摘要

The present study is committed to the normal coordinate analysis of 2,6- dimethy1-2,5-heptadien-4-one. The completer vibrational spectral studies have not been previously reported for the above compound. The main goal of our work was to evaluate the theoretical interpretation of the IR and Raman spectra of 2,6-dimethy1- 2,5-heptadien-4-one. Studies regarding intermolecular association, measurement of integrated intensities of the absorption bands and normal coordinate analysis provide the information regarding the nature of the functional groups, orbital interactions and mixing of skeletal frequencies. Therefore a systematic study on the FTIR and FT-Raman spectra of 2,6-dimethyl-2,5-heptadien-4-one is attempted to carry out normal coordinate analysis to obtain a reasonable vibrational frequencies and assignments. The potential energy distribution (PED) is also calculated for each fundamental vibration and the PED contribution to each of the observed frequencies is reported in the present work. In this study, we use a more sophisticated theoretical approach and all the calculations in this study were carried out very carefully and therefore the results are inwardly consistent.