Computational investigations of supramolecular polymerization

Abstract

Supramolecular chemistry is coined as chemistry beyond the moleculeand the chemistry of the non-covalent bond [13]. Association of two or more chemical species via weak intermolecular forces leads to structures of higher complexity and richness [4, 5]. Hydrogen bonding [69], ? [10, 11], electrostatic [12, 13], dipoledipole [14], hydrophobic [15, 16], donor-acceptor [17, 18] are some of these key interactions. Naturally, the strengths of these non-covalent interactions are lower than that of covalent interactions. As a result, supramolecular polymers are less stable, more labile, and more flexible than conventional polymers. Thus, supramolecular chemistry is concerned with soft bonds and represents a soft chemistry" [4]. Supramolecular assemblies result from a spontaneous association of smaller units, possess well-defined microscopic organization and can have various macroscopic characteristics such as films, layers, membranes, micelles, vesicles, etc. [4]. Supramolecular polymers exhibit a wide variety of applications ranging from biomedical [19] to optoelectronics [