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Please use this identifier to cite or link to this item: http://hdl.handle.net/10481/45623

Title: Interactions between 2,4-bis-pteridine-1,5-benzodiazepine and group 12 dihalides: synthesis, spectral and XRD structural studies and theoretical calculations
Authors: Illán-Cabeza, Nuria A.
Jiménez-Pulido, Sonia B.
Hueso-Ureña, Francisco
Peña-Ruiz, Tomás
Quirós Olozábal, Miguel
Moreno-Carretero, Miguel N.
Issue Date: 2016
Abstract: 2,4-Bis(1,3,7-trimethyl-pteridine-2,4(1H,3H)-dione-6-yl)-2,3-dihydro-2-methyl-1H-1,5-benzodiazepine (DLMBZD) has been prepared and its molecular and crystal structures have been determined from spectral and XRD data. The benzodiazepine ligand was reacted with zinc(II), cadmium(II) and mercury(II) chloride, bromide and iodide to give complexes with general formula [M(DLMBZD)X2]. The complexes have been synthesized and characterized by IR, NMR and elemental analysis. The structure of seven complexes has been obtained by single crystal X-ray diffraction. In all the cases, the metal is (2 + 2 + 1)-five-coordinated by two halide ligands, two nitrogen atoms from pyrazine and diazepine rings and a carbonyl oxygen from a pteridine ring. The coordinated-metal environment is a square-based pyramid, with increasing trigonality from Hg(II) to Zn(II) complexes. To coordinate the metals, the ligand folds itself, establishing four intramolecular σ–π interactions with the pyrimidine and pyrazine rings. A topological analysis of the electron density using the Quantum Theory of Atoms in Molecules and the complexes stability has been performed.
Sponsorship: Supported by the University of Jaén (Plan de Apoyo a la Investigación, al Desarrollo Tecnológico y a la Innovación), Junta de Andalucía (PAIDI groups FQM195, FQM273 and FQM337) and the State Secretariat for Research, Development and Innovation of Spanish Ministry of Economy and Competitivity (Project “Red de Excelencia MetalBio”, CTQ2015-71211-REDT).
Publisher: Royal Society of Chemistry
Keywords: Benzodiazepine
Molecular structure
Crystal structure
Quantum theory
Ligand exchange chromatography
Luminescence
Metal complexes
X-rays
Diffraction
XRD
URI: http://hdl.handle.net/10481/45623
ISSN: 1477-9234
1477-9226
Citation: Illán-Cabeza, N.A.; et al. Interactions between 2,4-bis-pteridine-1,5-benzodiazepine and group 12 dihalides: synthesis, spectral and XRD structural studies and theoretical calculations. Dalton Transactions, 45: 17896-17909 (2016). [http://hdl.handle.net/10481/45623]
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