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DFT study of metal-complex structural variation on tensile force profiles

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
554
Identifiers
DOI: 10.1016/j.cplett.2012.09.030

Abstract

Abstract We present calculations on metal–ligand complexes for the evaluation of mechanical properties as they pertain to the inclusion in polymer-linked supramolecular complexes. To this end, we investigate the energy profiles of stretching various complexes according to external forces exerted on each complex via the attached polymer strands. Zn2+ and Fe2+ complexated by 2,6-bisbenzimidazolyl-pyridine (BP) were considered in the presence of tetrafluoro borate. We find that the yield characteristics are subject to a complex interplay of steric and electronic effects of the ligands and metal center.

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