TY - JOUR
T1 - GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra
AU - Koenis, Mark A.J.
AU - Visser, Olivier
AU - Visscher, Lucas
AU - Buma, Wybren J.
AU - Nicu, Valentin P.
PY - 2020/1/27
Y1 - 2020/1/27
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jcim.9b00956
DO - 10.1021/acs.jcim.9b00956
M3 - Article
C2 - 31830414
AN - SCOPUS:85078510873
SN - 1549-9596
VL - 60
SP - 259
EP - 267
JO - Journal of chemical information and modeling
JF - Journal of chemical information and modeling
IS - 1
ER -