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Updated: May 22, 2025
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Enhancements of the first and second hyperpolarizability of a GMP coordination polymer: crystal structure and
Mubashar Ilyas1, Maroof Ahmad Khan2, Lin Xiong3
1Key Laboratory of Clusters Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, P. R. China. lihui@bit.edu.cn.
Abstract:
A chiral cobalt coordination complex {[Co(GMP)(BPE)(H2O)3]·9H2O} (1) has been studied and characterized by X-ray single crystal and powder diffraction. The crystal structural study of complex 1 reveals a 1D coordination polymer with a space group of P1 and a triclinic crystal system, which are packed in a crystal lattice via H-bonding and π-π interactions. The crystal packing's stabilization and intermolecular interactions of the complex are explored by crystallography combined with Hirshfeld surface analysis. The model complex 1 exhibits stupendous enhanced second harmonic generation (SHG), with intensity up to 2.1 times that of potassium dihydrogen phosphate (KDP). Computational studies (DFT and TD-DFT) explain the emergence of the first and second hyperpolarizability in complex 1, in which the first hyperpolarizability is associated with non-centrosymmetry and hydrogen bonding and the remarkably enhanced second hyperpolarizability originates from intramolecular charge transfer. The computed βSHG of complex 1 is 27.70 and 3.79 times higher than those of KDP and para-nitroaniline (p-NA), respectively. The simultaneous presence of first and second hyperpolarizability suggests that the synthesized complex 1 could be a promising candidate for nonlinear optical materials with potential applications in optoelectronic devices.
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