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Structural insights into a versatile macrocyclic family based on 2,5-diphenyl[1,3,4]oxadiazole: a combined X-ray diffraction and computational study
- Publication Year :
- 2017
-
Abstract
- By means of X-ray diffraction analysis the solid state structure of the diprotonated species of the ligand L1_Me (9,12-Dimethyl-9,12,27,28-tetraaza-15,18-dithia-29-oxatetracyclo[24.2.1.02,7.020,25]-enneicosa-2,4,6,20,22,24,26,281-octaene), a macrocycle containing a mixed sulfur-nitrogen set of donor atoms decorated with the PPD signaling group, and of its dinuclear platinum complex was investigated . The information retrieved were used as starting point for a deep computational study. Then, with the aim to get hints for the design of possibly improved strictly related receptors, the molecular modeling study was extended to the all-nitrogen ligand L2_H which, at variance with L1_Me, has four nitrogen atoms as donors. Finally, to complete the modeling investigation we design the related ligands L1_H, L2_Me and L3_H on which computational studies were performed. The aim was to investigate and try to rationalise the parameters affecting the overall shape of the host-guest adducts.
- Subjects :
- Diffraction
Molecular model
010405 organic chemistry
Ligand
Stereochemistry
molecular modeling
DNA intercalators
Oxadiazole
Macrocycles
platinum complexes
chemosensors
General Chemistry
010402 general chemistry
01 natural sciences
Solid state structure
0104 chemical sciences
Adduct
chemistry.chemical_compound
Crystallography
chemistry
X-ray crystallography
Family based
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....693d3e1e9ce092052fb373bfdc53c775