Experimental and theoretical studies of a pyridylvinyl(benzoate) based coordination polymer structure

Author(s)

Dezotti, Yuri ^[1] ; Barrionuevo, Manoel Victor Frutuoso ^[1] ; Silva, Ingrid Fernandes ^[2] ; Ribeiro, Marcos Antonio ^[3] ; Anez, Rafael ^[4] ; Stumpf, Humberto Osorio ^[2] ; San-Miguel, Miguel Angel ^[1] ; Barros, Wdeson Pereira ^[1]

Affiliation

^[1] Univ Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP - Brazil

^[2] Univ Fed Minas Gerais, Dept Quim, ICEx, BR-31270901 Belo Horizonte, MG - Brazil

^[3] Univ Fed Espirito Santo, Dept Quim, BR-29075910 Vitoria, ES - Brazil

^[4] Inst Venezolano Invest Cient, Lab Quim Fis & Catalisis Computac, Ctr Quim, Caracas 21827 - Venezuela

• Document type: Journal article
• Source: CrystEngComm; v. 23, n. 46 OCT 2021.
• Web of Science Citations: 0

Abstract

The electronic, adsorption and structural properties of a layered coordination polymer (CP), [{[}Cu(3,4-pvb)(2)]center dot x(dmf)center dot y(H2O)](n) (x = 4; y = 0 or x = 3.5; y = 1), formed by the coordination of [3-{[}2-(4-pyridyl)vinyl]]benzoate (3,4-pvb(-)) to copper(ii), were studied both experimentally and computationally. Most of the CP structure is held together due to a non-covalent interaction of pi-stacking resemblance, which together with the metal coordination arranged itself as a two-dimensional framework with large diamond shape channels that extends in a corrugated fashion. The stacking of the corrugated layers leads to a three-dimensional supramolecular structure with an estimated surface area of 26.5 m(2) g(-1) and large rhombus pores with a volume of about 0.09 cm(3) g(-1). Each rhombus pore is filled with a supramolecular chain of dmf molecules extending along the crystallographic a-axis. The results indicated that the 3,4-pvb(-) ligand, along with the solvent induced template effect, leads to a distinct structural topology compared to other pyridylvinyl(benzoate) based CPs. (AU)

• FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
• Grantee: Alex Antonelli
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 20/09280-0 - The study of magnetic, luminescent, photoreactive, and redox properties of polynuclear molecular systems containing transition and lanthanide metal ions
• Grantee: Wdeson Pereira Barros
• Support Opportunities: Regular Research Grants
• FAPESP's process: 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster
• Grantee: Alex Antonelli
• Support Opportunities: Multi-user Equipment Program
• FAPESP's process: 18/22770-6 - Nanoalloys of Ag-Bi, Ag-In, and Bi-In and their photocatalytic properties
• Grantee: Miguel Angel San Miguel Barrera
• Support Opportunities: Research Grants - Visiting Researcher Grant - International