A new metal-organic framework constructed from tetracarboxylate: Structure, magnetism and simulation

ABSTRACT

A new metal-organic framework of [Cu₂(L)(H₂O)₂]·2DMF (1) (H₄L = quaterphenyl-3,3′″,5,5′″-tetracarboxylic acid) has been prepared and characterized. It has the NbO-derived topology that was observed in MOF-505. Magnetic study reveals the overall antiferromagnetic interactions between neighboring Cu(II) ions in compound 1. In addition, we performed an optimization by semiempirical PM5 method simulations to investigate the loading of 5-FU to 1 at the molecular level.

KEYWORDS:

• Topology
• magnetism
• semiempirical simulation

Acknowledgments

The authors thank Prof. M. Zeller for refinement of structural data and M. O'Keeffe for the topology analysis and Hiroshi Sakiyama for simulation work.

Funding

This work was partially supported by the grants from the National Natural Science Foundation of China (21201044), the Chinese Training Plan of Guangdong Province Outstanding Young Professors in Higher Education Institutions (YQ2013084), the Innovation Training Project of Guangdong Medical University (XJ105711445, 2015ZYDM005, and 2015ZZDM007), the College Students Innovation Training Project of Guangdong Province (201410571060, 201510571054, 2015010571048, 201510571076, and 201410571053), the Science and Technology Plan Key Projects of Dongguan (2012108101010), and the Start the Scientific Research Projects of Guangdong Medical University (B2014009).