A Novel Family of Polyiodo-Bromoantimonate(III) Complexes: Cation-Driven Self-Assembly of Photoconductive Metal-Polyhalide Frameworks.

Sergey A AdoninLiubov I UdalovaPavel A AbramovAlexander S NovikovIrina V YushinaIlya V KorolkovEvgeniy Y SemitutTatiyana A DerzhavskayaKeith J StevensonPavel A TroshinMaxim N SokolovVladimir P Fedin

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2018)

In the presence of different cations, reactions of [SbBr6 ]3- and I2 result in a new family of diverse supramolecular 1D polyiodide-bromoantimonate networks. The coordination number of Sb, as well as geometry of assembling {Ix }n- polyhalide units, can vary, resulting in unprecedented structural types. The nature of I⋅⋅⋅Br interactions was studied by DFT calculations; estimated energy values are 1.6-6.9 kcal mol-1 . Some of the compounds showed strong photoconductivity in thin films, suggesting multiple feasible applications in optoelectronics and solar energy conversion.

Keyphrases

density functional theory
ionic liquid
molecular dynamics
molecular dynamics simulations
water soluble
energy transfer
crystal structure