Journal
JOURNAL OF MOLECULAR MODELING
Volume 26, Issue 2, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-020-4301-3
Keywords
Density functional theory; Molecular tweezers; Tryptophan; Zn(II) salphen-crown ether complex
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A novel zinc(II)-salphen-azo-benzo-15-crown-5 triad receptor was studied theoretically as ditopic recognition of hydrophobic amino acid. And density functional theory was used to investigate the Zn(II) salphen-crown ether complex (L-1), complex L-2 (L-1 with the alkaline metal cation Na+), and the corresponding 1:1 sandwich complex (complex L with tryptophan). In this work, geometrical optimization was carried out using omega B97XD functional and def2-SVP basis set for all atoms. The absorption spectra and excited-states were calculated using time-dependent density functional theory and omega B97XD/def2-TZVP level. The absorption spectra data show some significantly shifts in the absorption band due to the present of Na+ or tryptophan. In addition, interfragment interactions between receptor L and tryptophan were analyzed in detail by Independent Gradient Model and topological properties of Bader's atoms in molecules theory, which is found to contribute to forming the metal-ligand bonds, intermolecular H-bond, and van der Waals interaction in 1:1 sandwich complex. The above results demonstrate that the L-2 complex is a ditopic receptor to be utilized to recognize amphiphilic molecule - tryptophan.
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