Corrigendum: Anisotropy Factor Spectra for Weakly Allowed Electronic Transitions in Chiral Ketones

Abstract

Leon A. Kerber, Oliver Kreuz, Tom Ring, Hendrike Braun, Robert Berger, Daniel M. Reich, Anisotropy Factor Spectra for Weakly Allowed Electronic Transitions in Chiral Ketones, ChemPhysChem, 2025, 26, e202400898. https://doi.org/10.1002/cphc.202400898

The phases of the normal modes of vibration of the electronic ground state employed to determine the first derivatives of the electronic electric and magnetic dipole moments did not always align in our original publication with the phases of the normal modes of vibration of the electronic ground state used in the subsequent hotFCHT calculations. This was caused by an unintended additional diagonalization of the force constant matrix as a part of input preparation.

Aligning the phases led to an appreciable change in the spectra, slightly diminishing the agreement between our calculations and the experiment for 3-methylcyclopentanone (3MCP) and camphor, but strongly improving the agreement for fenchone. The corresponding corrected figures are shown below. Figure 1 replaces Figure 3 of the original publication. Figure 2 replaces Figure 4 of the original publication. Figure 3 replaces Figure 5 of the original publication. Figure 4 replaces Figure 6 of the original publication. Figure 5 replaces Figure 7 of the original publication. Figure 6 replaces the graphical abstract of the original publication. Our main conclusions, in particular the importance of Herzberg–Teller terms, were not affected by the phase alignment and are still evident in the new results.

In the original Supporting Information, the derivatives of the transition dipole moments for equatorial 3MCP were not presented in the Eckart frame of reference, a necessary condition for reproducing our results. Furthermore, the normal modes of vibration were listed therein in reverse order, resulting in incorrect wavenumber assignments (i.e., the l-matrix coefficients of the highest wavenumber modes were associated with the lowest wavenumbers). To ensure this corrigendum is self-contained, Table 1 reports the vibrational modes where phase changes occurred. Tables 2 and 3 present the corrected first derivatives of the electric and magnetic transition dipole moments for equatorial 3MCP. A fully revised version of the Supporting Information is also provided.

The authors apologize for this oversight.