Interactions between 2,4-bis-pteridine-1,5-benzodiazepine and group 12 dihalides: synthesis, spectral and XRD structural studies and theoretical calculations Illán-Cabeza, Nuria A. Jiménez-Pulido, Sonia B. Hueso Ureña, Francisco Peña-Ruiz, Tomás Quirós Olozábal, Miguel Moreno-Carretero, Miguel N. Benzodiazepine Molecular structure Crystal structure Quantum theory Ligand exchange chromatography Luminescence Metal complexes X-rays Diffraction XRD 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. 2017-03-31T07:21:40Z 2017-03-31T07:21:40Z 2016 journal article 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] 1477-9234 1477-9226 http://hdl.handle.net/10481/45623 10.1039/C6DT03583C eng open access Royal Society of Chemistry