Effect of π-conjugation spacer (CC) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study

► DFT calculations have been performed on organoimido-substituted hexamolybdates. ► The studied hybrid composites are proposed to be better entrants for NLO applications. ► This work exhibits the tunable NLO behavior of conjugated polymers containing POM.