13C chemical shifts of polyacetylene chains with charged conformational defects: A GIAO-DFT study

The 13C chemical shifts of isolated polyacetylene chains bearing a singly or doubly charged defect have been studied using the GIAO approach through the B3LYP exchange-correlation functional with the pcS-2 basis set. Our results show that the distributions of chemical shift reflect the detailed structural distortions caused by the charged defects on the backbones of the polyenic chains. The results also show large variations of chemical shift between the corresponding charged chains with different charge states, which could be detected in nuclear magnetic resonance experiments.

Graphical abstractDownload high-res image (40KB)Download full-size imageResearch highlights► In this study we investigate how the presence of a charged conformational defect affects the 13C chemical shifts of isolated polyacetylene chains. ► GIAO/B3LYP/pcS-2 results show that 13C chemical shift distributions reflect the detailed conformational changes of charged defect type. ► The results show that large variations of chemical shift could be detected in nuclear magnetic resonance experiments.