Abstract
As computing power increases, vibrational circular dichroism (VCD) calculations on molecules of larger sizes and complexities become possible. At the same time, the spectra resulting from these computations become increasingly more cumbersome to analyze. Here, we describe the GUI implementation into the Amsterdam Density Functional (ADF) software package of VCDtools, a toolbox that provides a user-friendly means to analyze VCD spectra. Key features are the use of the generalized coupled oscillator analysis methods, as well as an easy visualization of the atomic electric and magnetic transition dipole moments which together provide detailed insight in the origin of the VCD intensity. Using several prototypical examples we demonstrate the functionalities of the program. In particular, we show how the spectra can be analyzed to detect differences between theory and experiment arising from large-amplitude motions or incorrect molecular structures and, most importantly, how the program can be used to prevent incorrect enantiomeric assignments.
| Original language | English |
|---|---|
| Pages (from-to) | 259-267 |
| Number of pages | 9 |
| Journal | Journal of chemical information and modeling |
| Volume | 60 |
| Issue number | 1 |
| Early online date | 19 Dec 2019 |
| DOIs | |
| Publication status | Published - 27 Jan 2020 |
Funding
M.A.J.K., L.V., and W.J.B. acknowledge financial support from NWO in the framework of the Fund New Chemical Innovations (NWO Project No. 731.014.209). V.P.N. acknowledges funding from UEFISCDI (PN-III-P1-1.1-TE-2016-1049, contract no. 46/2018). We furthermore acknowledge useful discussions with Dr. Stan van Gisbergen from S.C.M.
| Funders | Funder number |
|---|---|
| Fund New Chemical Innovations | |
| Not added | 731.014.209 |
| Unitatea Executiva pentru Finantarea Invatamantului Superior, a Cercetarii, Dezvoltarii si Inovarii | 46/2018, PN-III-P1-1.1-TE-2016-1049 |
