N-[4-(phenyl telluro) butyl] phthalimide: Synthesis, spectral characterization, DFT studies and its complexes with mercury salts

Abstract

• Synthesis of new tellurium containing phthalimide derivative (L) and its 3 new mercury complexes. • L and its complexes 1–3 were characterized by different spectroscopies. • Theoretical characterization of the ligand and 2 complexes was done. • MEP surface, ELF diagrams were obtained and FMO analysis was done. • Population analysis by Mulliken atomic charges was carried out. Reaction of N-[4‑bromo butyl] phthalimide) with C 6 H 5 Te − Na + (generated insitu ) under N 2 environment gives N-[4-(phenyl telluro)butyl] phthalimide ( L ) as a cream color solid. Interaction of the L with different mercury salts leads to the formation of three new 1:1 mercury complexes having the formula [HgCl 2 ( L )]( 1 ), [HgI 2 ( L )]( 2 ), Hg[(PP h 3 ) 2 ( L )](ClO 4 ) 2 ( 3 ). The identities of L and its complexes 1–3 were confirmed by physico-chemical and spectral (Elemental, FT-IR, ESI Mass, 1 H, 13 C, 125 Te{ 1 H}, 31 P{ 1 H} NMR and SEM) analysis. In complexes 1–3 , ligand L (Te, N, O 2 ) ligates solely through tellurium, adopting an unidentate mode of coordination. The ligand L, complex 1 and complex 2 investigated quantum computationally. Optimized structures of L, Complex 1 and 2 were calculated by using DFT. Vibrational modes were calculated and compared with the experimental vibrations. Calculation of 13 C and 1 H NMR was done and compared with experimental. MEP and Mulliken charges were also calculated computationally in order to determine reactive areas of L, complex1 and 2. Frontier molecular orbitals (FMO) analysis has done to obtain HOMO-LUMO gap.