Citronellal
Computational work performed by:
- Paul Nicu
Uploaded on:
- Aug. 9, 2022
Computational details:
10K confs. were generated using the universal force field (UFF), then filtered for duplicates using an RMS-threshold of 0.1 Å. The UFF conformers in a 3 kcal/mol (i.e. ~500) were relaxed using DFT level of theory, i.e., the ADF program, BP86 functional and the TZP basis set. IR and VCD spectra were calculated for the conformers in 6 kcal/mol, i.e., 256 conformers. Starting from the relative energies predicted with DFT, the Boltzmann factors have been optimised using a genetic algorithm (see DOI:10.1039/c9sc02866e for details).
