Computational note on theoretical investigation of the molecular structure and vibrational spectra of 2,4-cyclopentadiene-1-one, 2,4-cyclopentadiene-1-thione and 2,4-cyclopentadiene-1-selenone

摘要

In this study, molecular geometry, harmonic vibrational frequencies and absolute intensities of 2,4-cyclopentadiene-1-one, 2,4-cyclopentadiene-1-thione and 2,4-cyclopentadiene-1-selenone are examined theoretically using density function theory B3LYP functional and second order Moller–Plesset theory with the standard 6-311++G(d,p) basis set. All calculations are carried out by Gaussian 03. The calculated vibrational frequencies of 2,4-cyclopentadiene-1-one are compared with available observed vibrational frequencies (2).