Tuning the Homo–Lumo Gap in Π-Bridged Bis(Phosphaalkenes)

Abstract

The HOMO–LUMO gap in a series of π-bridged bis(phosphaalkenes) is investigated by theoretical methods. The deshielding of the experimental ³¹P-NMR chemical shifts of a selection of these compounds does not correlate with a decrease of their calculated HOMO–LUMO gaps.

GRAPHICAL ABSTRACT

Keywords:

• Phosphorus NMR
• multiple bonds
• phosphaalkene
• π-conjugated materials

Acknowledgments

Financial support by the Austrian Science Fund (FWF) (P20575-N19) and EU-COST Action CM 0802 (PhoSciNet) is gratefully acknowledged.