GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra

Mark A.J. Koenis, Olivier Visser, Lucas Visscher, Wybren J. Buma*, Valentin P. Nicu

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

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 languageEnglish
Pages (from-to)259-267
Number of pages9
JournalJournal of chemical information and modeling
Volume60
Issue number1
Early online date19 Dec 2019
DOIs
Publication statusPublished - 27 Jan 2020

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