Self-complementary nonlinear optical-phores targeted to halogen bond-driven self-assembly of electro-optic materials
Articolo
Data di Pubblicazione:
2011
Citazione:
Self-complementary nonlinear optical-phores targeted to halogen bond-driven self-assembly of electro-optic materials / E. Cariati, G. Cavallo, A. Forni, G. Leem, P. Metrangolo, F. Meyer, T. Pilati, G. Resnati, S. Righetto, G. Terraneo, E. Tordin. - In: CRYSTAL GROWTH & DESIGN. - ISSN 1528-7483. - 11:12(2011), pp. 5642-5648. [10.1021/cg201194a]
Abstract:
Three new push-pull molecules having either pyridyl or N,N-dimethylanilino groups as electron-donor moieties and the p-iodo-tetrafluorophenyl ring as an electron-acceptor group have been synthesized and their single crystal X-ray structures are reported. Halogen bonding drives the self-assembly of these molecules in the solid state giving rise to head-to-tail halogen-bonded infinite polar chains which crystallize in an antiparallel arrangement. The three new nonlinear optical (NLO)-phores synthesized show high hyperpolarizabilities at the molecular level in solution. Rationalization of the obtained NLO measurements is supported by molecular modeling calculations.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
density-functional theory; solid-state; supramolecular chemistry; 1ST hyperpolarizability; excitation-energies; NLO chromophores; charge-transfer; PI-stacking; molecules; donor
Elenco autori:
E. Cariati, G. Cavallo, A. Forni, G. Leem, P. Metrangolo, F. Meyer, T. Pilati, G. Resnati, S. Righetto, G. Terraneo, E. Tordin
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