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.

Structural insights into a versatile macrocyclic family based on 2,5-diphenyl[1,3,4]oxadiazole: a combined X-ray diffraction and computational study / Paoli, Paola; Rossi, Patrizia; Ambrosi, Gianluca; Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Micheloni, Mauro; Macedi, Eleonora. - In: SUPRAMOLECULAR CHEMISTRY. - ISSN 1061-0278. - STAMPA. - 29:(2017), pp. 896-911. [10.1080/10610278.2017.1369539]

Structural insights into a versatile macrocyclic family based on 2,5-diphenyl[1,3,4]oxadiazole: a combined X-ray diffraction and computational study

Paoli, Paola;Rossi, Patrizia
;
Macedi, Eleonora
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.
2017
29
896
911
Paoli, Paola; Rossi, Patrizia; Ambrosi, Gianluca; Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Micheloni, Mauro; Macedi, Eleonora
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1107500
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