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Syntheses, Crystal Structures and NBO Calculation of Two New Zinc(II) Coordination Polymers
Two new Zn(II) coordination polymers based on bis(imidazol), namely, [Zn(hba) 2 (bib)] n (1) and [Zn(NAA)(bib) 1.5 ] n ·nNO 3 − ·3nH 2 O (2) (Hhba = 3-hydroxybenzoic acid, HNAA = 1-naphthyl acetic acid, bib = 1,4-bis(imidazol-1-yl)-butane) have been successfully synthesized under hydrothermal cond...
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Published in: | Journal of chemical crystallography 2020-06, Vol.50 (2), p.155-163 |
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Main Authors: | , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | Two new Zn(II) coordination polymers based on bis(imidazol), namely, [Zn(hba)
2
(bib)]
n
(1)
and [Zn(NAA)(bib)
1.5
]
n
·nNO
3
−
·3nH
2
O
(2)
(Hhba
=
3-hydroxybenzoic acid, HNAA = 1-naphthyl acetic acid, bib = 1,4-bis(imidazol-1-yl)-butane) have been successfully synthesized under hydrothermal conditions. Their structures have been determined by single crystal X-ray diffraction analyses, elemental analyses, IR, TG and fluorescence spectrums. Complex
1
shows a one-dimensional
zigzag
chain structure. Complex
2
exhibits two-dimensional network structure. The intermolecular hydrogen bonding and π–π stacking interactions extend the complexes
1
and
2
into supramolecular architectures and play an important role in stabilizing complexes
1
and
2
. Furthermore, complex
1
exhibits intense blue luminescence and appears to be a good candidate for novel hybrid inorganic–organic photoactive materials, while no photoluminescent response was observed for complex
2
. In addition, we analyzed the Natural Bond Orbitals (NBO) of
1
and
2
using the PBE0/LANL2DZ method in the Gaussian 09 Program. The calculations showed the obvious covalent interaction between the coordinated atoms and Zn(II) ion.
Graphic Abstract
Two new Zn(II) coordination polymers based on bis(imidazol), namely, [Zn(hba)
2
(bib)]
n
(1)
and [Zn(NAA)(bib)
1.5
]
n
·nNO
3
−
·3nH
2
O
(2)
have been successfully synthesized under hydrothermal conditions. Their structures have been determined by single crystal X-ray diffraction analyses, elemental analyses, IR, TG and fluorescence spectrum. Complex
1
shows a one-dimensional
zigzag
chain structure. Complex
2
exhibits two-dimensional network structure. The intermolecular hydrogen bonding and π–π stacking interactions extend the complex
1
and
2
into supramolecular architectures and play an important role in stabilizing complex
1
and
2
. In addition, we analyzed Natural Bond Orbital (NBO) of
1
and
2
in using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Zn(II) ion. |
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ISSN: | 1074-1542 1572-8854 |
DOI: | 10.1007/s10870-019-00807-3 |