title: Pyrazine motif containing hexagonal macrocycles: synthesis, characterization, and host-guest chemistry with nitro aromatics.
abstract: The synthesis and characterization of cationic two-dimensional metallamacrocycles having a hexagonal shape and cavity are described. Both macrocycles utilize a pyrazine motif containing an organometallic acceptor tecton with platinum(II) centers along with different donor ligands. While one macrocycle is a relatively larger [6 + 6], the other is a relatively smaller [2 + 2] polygon. A unique feature of the smaller ensemble is that it is an irregular polygon in which all six edges are not of equal length. Molecular modeling of these macrocycles confirmed the presence of hexagonal cavities. The ability of these π-electron rich macrocycles to act as potential hosts for relatively electron deficient nitroaromatics (DNT = 2,4-dinitrotoluene and PA = picric acid) has been studied using isothermal titration calorimetry (ITC) as a tool. Molecular dynamics simulation studies were subsequently performed to gain critical insight into the binding interactions between the nitroaromatic guest molecules (PA/DNT) and the ionic macrocycles reported herein.
authors.affiliation: Department of Chemistry, Indian Institute of Technology Patna , Patna 800 013, Bihar, India.
authors.forename: Sourav
authors.initials: S
authors.lastname: Bhowmick
authors.affiliation: Department of Chemistry, Indian Institute of Technology Patna , Patna 800 013, Bihar, India.
authors.forename: Sourav
authors.initials: S
authors.lastname: Chakraborty
authors.affiliation: Department of Chemistry, University of Texas at Austin , Austin, Texas 78712, United States.
authors.forename: Atanu
authors.initials: A
authors.lastname: Das
authors.affiliation: Bruker Daltonics India , Bruker Centre of Excellence, Bangalore-560092, India.
authors.forename: Sivaramaiah
authors.initials: S
authors.lastname: Nallapeta
authors.affiliation: Department of Chemistry, Indian Institute of Technology Patna , Patna 800 013, Bihar, India.
authors.forename: Neeladri
authors.initials: N
authors.lastname: Das