LAUSR

ABSTRACT In this paper, the relationship between reversible reactions and second-order nonlinear optical (NLO) responses for FvRu2(CO)4-linked polyoxometalate (POM) derivatives have been systematically investigated by using density functional theory (DFT) method. The order of β values illustrates that the NLO responses can be enhanced by introducing POM and electron donating group (-NH2). According to the TDDFT results, the large βtot values of the studied systems arise mainly due to the electronic transition from FvRu2(CO)4 group to the POM group. It is noticeable that the geometric interconversion resulting for systems 1/1′-4/4′ allows the NLO responses to be switched “ON” or “OFF”. The aim of this work is to combine the attractive reversible reactions and NLO response of FvRu2(CO)4-linked POM derivatives to obtain the switchable NLO materials.