Transesterification activity by a zinc(II)-Schiff base complex with theoretical interpretation.

The present study accounts on the synthesis, structural characterization, self-assembled crystalline architecture, and transesterification study of a mononuclear zinc(II) complex, [Zn(H L)(H 2 O)]·(H 2 O) (1) containing a previously reported Schiff base ligand, H 3 L = N,N ′-bis(salicylidene)-1,3-diamino-2-propanol]. • Synthesis and characterization of a tetrapyramidal zinc(II)-Schiff base complex. • Zn(II) complex crystallizes in hexagonal crystal system with P 6 1 space group. • This Zn(II) complex displays good transesterification activity with initial rate constant, 1.73 × 10−4 min−1. • Computational studies agree well with the experimental results in this course of study. The article demonstrates the synthesis, structural characterization and transesterification activity of a mononuclear zinc(II) complex, [Zn(H L)(H 2 O)]·(H 2 O) (1) containing a previously reported Schiff base ligand, H 3 L = N,N ′-bis(salicylidene)-1,3-diamino-2-propanol]. X-ray structural analysis of 1 reveals that Zn(II)-Schiff base complex crystallizes in hexagonal crystal system with P 6 1 space group and adopts a distorted tetrapyramidal geometry. Self-assembled molecular units of 1 exhibit a beautiful construction of 3D crystalline architecture through intermolecular hydrogen bond wire. Zinc(II) complex displays an enhancement of fluorescence intensity in comparison to H L in methanol medium. Catalytic behaviour of 1 towards disodium salt of 2,4-dinitrophenylphosphate (PNPP) in aqueous-methanol medium exhibits good transesterification activity with initial rate constant value of 1.73 × 10−4 min−1. Detailed DFT calculations are also employed to cope with the geometrical parameters of 1 as well as to explore the proposed catalytic mechanism of transesterification activity. [ABSTRACT FROM AUTHOR]