Molecular structures of 3,4-dichloro-2,5-diamido-substituted pyrrole anion dimers, their deprotonation reactions in systems with and without fluoride ion

Acyclic Oligopyrrolic Anion Receptors

“…Further, single-crystal X-ray analysis of the Cl À complex of p-phenylene-bridged 18 as a TBA salt shows a [1 + 2]-type binding mode [59]. The molecular structures of protonated and Cl À complexes were also supported by the theoretical studies of Navakhun and Ruangpornvisuti [60,61].…”

Isomeric structures of benzimidazole, benzoxazole, and benzothiazole derivatives, their electronic properties and transformations

“…1), respectively [27]. According to the Koopmans theorem [28], I and A were computed from the HOMO and LUMO energies using the relations: I = -E HOMO and A = -E LUMO , as employed in the previous works [29][30][31][32][33][34][35][36][37]. The standard enthalpy DH o 298 and Gibbs free energy changes DG o 298 of tautomeric and rotameric reactions of this system have been derived from the frequency calculations at the B3LYP/6-311?…”

Cover Picture: Step‐by‐Step Synthesis of the Endohedral Stannaspherene [Ir@Sn12]3− via the Capped Cluster Anion [Sn9Ir(cod)]3− (Chem. Eur. J. 6/2010)

“…Fluorescence switch‐on sensor for copper (II) by an amide linked lower rim 1,3‐bis(2‐picolyl)amine derivative of calix[4]arene in aqueous methanol3 and phenanthroline complexes bearing diamide–anion4 were studied. Many theoretical studies of anion receptors namely 1,3‐bis(4‐nitrophenyl)urea derivative,5 3,4‐dichloro‐2,5‐diamido‐substituted pyrrole,6 3,4‐dichloro‐2,5‐diamido‐substituted pyrrole derivatives,7 3,4‐dichloro‐2,5‐diamidopyrrole,8 non‐rigid bis‐(2,5‐diamidopyrrole),9 azophenol–thiourea derivatives,10 8,8′‐dithioureido‐2,2′‐binaphthalene derivatives,11 tetraamino‐ tert ‐butylthiacalix[4]arene, and tetraamino‐ tert ‐butylcalix[4]arene12 were done. N ‐nitrophenyl benzamide derivatives for cyanide colorimetric detection13 and synthesis and anion‐binding properties of new disulfonamide‐based receptors14 were studied.…”