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.
AMSTERDAM DENSITY FUNCTIONAL PACKAGE SOFTWARE
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.
At the same time, the spectra resulting from these computations become increasingly more cumbersome to analyze. 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.ĪB - As computing power increases, vibrational circular dichroism (VCD) calculations on molecules of larger sizes and complexities become possible. Using several prototypical examples we demonstrate the functionalities of the program. N2 - As computing power increases, vibrational circular dichroism (VCD) calculations on molecules of larger sizes and complexities become possible. T1 - GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra 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.", 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.Ībstract = "As computing power increases, vibrational circular dichroism (VCD) calculations on molecules of larger sizes and complexities become possible.
As computing power increases, vibrational circular dichroism (VCD) calculations on molecules of larger sizes and complexities become possible.
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