Ontology highlight
ABSTRACT:
SUBMITTER: Maghsoumi A
PROVIDER: S-EPMC4906847 | biostudies-other | 2016 Apr
REPOSITORIES: biostudies-other
Physical chemistry chemical physics : PCCP 20160401 17
We investigate the molecular structure and vibrational properties of perchlorinated hexa-peri-hexabenzocoronene (HBC-Cl) by density functional theory (DFT) calculations and IR and Raman spectroscopy, in comparison to the parent HBC. The theoretical and experimental IR and Raman spectra demonstrated very good agreement, elucidating a number of vibrational modes corresponding to the observed peaks. Compared with the parent HBC, the edge chlorination significantly alters the planarity of the molecu ...[more]