The anharmonic force field of 1,3-cyclopentadienes†
Abstract
The cubic and quartic semi-diagonal anharmonic force fields of 1,3-cyclopentadienes, C5H6 and C5D6, of the 1,3-cyclopentadiene-5-d and 1,3-cyclopentadiene-1,2,3,4,5-d5 have been obtained using density functional theory, DFT, with the B97-1 functional and a triple-ζ plus double polarization (TZ2P) basis set. The 108 fundamental frequencies computed by second order vibrational perturbation theory are in very good agreement with the experimental data, with a root mean square deviation (RMSD) equal to 7 cm−1. Some fundamental frequencies have been reassigned and two have been assigned for the first time on the basis of the present results. The RMSD value, identical to that obtained for
- This article is part of the themed collection: Celebrating the centenary of the Italian Chemical Society