Cluster analysis of 13C chemical shift tensor principal values in polycyclic aromatic hydrocarbons

This paper presents a hierarchical cluster analysis of the principal values of the ¹³C chemical shift tensors encountered in polycyclic aromatic hydrocarbons (PAHs). Because of the limited set of experimental data presently available, the analysis was performed using chemical shifts tensors calculated using the DFT (B3PW91) GIAO method with a D95 basis set on optimized molecular geometries obtained using the CVFF force field and the DISCOVER routine in MSI's InsightII package. The good correlation observed between the calculated and the available experimental values supports the use of calculated values in the analysis. The hierarchical cluster analysis was performed for two data sets of increasing size and the classification was found independent of the size of the sample, leading to the conclusion that the results presented here are valid for the types of PAHs reported. The classification of the tensors using hierarchical cluster analysis produces classes of chemical shift principal values that can be associated with intuitive chemical types of carbons present in PAHs.

Duke Scholars

Author Julio Cesar Facelli Biostatistics & Bioinformatics, Division of Translational Bi ...