A new magnetic superalkali/superhalogen molecule based on the sandwich complex manganocene is reported. The hydrogen atoms of the cyclopentadienyl rings are periodically substituted with electron-donating and electron-withdrawing ligands (or both) to design substituted manganocene complexes. The substituted manganocene complexes exhibit the properties of superalkali and/or superhalogen depending on the nature of the substituents. The substituents, therefore, act as "switches" that can modify the properties of the parent manganocene moiety by keeping its magnetic nature intact. The substituted complexes also show marked nonlinear optical behavior.
Keywords: DFT; Manganocene; NLO property; Superalkali; Superhalogen.