Supramolecular Chirogenesis in Bis-Porphyrin: Crystallographic Structure and CD Spectra for a Complex with a Chiral Guanidine Derivative
نویسندگان
چکیده
The complexation of (3aR,7aR)-N-(3,5-bis(trifluoromethyl)phenyl)octahydro-2H-benzo[d]imidazol-2-imine (BTI), as a guest, to ethane-bridged bis(zinc octaethylporphyrin), bis(ZnOEP), host, has been studied by means ultraviolet-visible (UV-Vis) and circular dichroism (CD) absorption spectroscopies, single crystal X-ray diffraction, computational simulation. formation 1:2 host-guest complex was established diffraction UV-Vis titration studies. Two guest BTI molecules are located at the opposite sides two porphyrin subunits bis(ZnOEP) which is resting in anti-conformation. proceed via coordination imine nitrogens zinc ions each subunit host. Such supramolecular organization results screw arrangement subunits, inducing strong CD signal Soret (B) band region. corresponding DFT studies good agreement with experimental prove presence major component solution (97.7%), but its optimized geometry differs from that observed solid-state. spectra simulated using solution-state TD-DFT/?B97X-D/cc-pVDZ + SMD (CH2Cl2) level theory reproduced experimentally obtained confirmed difference between solid-state structures. Moreover, it shown spectrum very sensitive spatial subunits.
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ژورنال
عنوان ژورنال: Symmetry
سال: 2021
ISSN: ['0865-4824', '2226-1877']
DOI: https://doi.org/10.3390/sym13020275