IQUIR   05412
INSTITUTO DE QUIMICA ROSARIO
Unidad Ejecutora - UE
artículos
Título:
Experimental and Theoretical Second Harmonic Generation and Photoluminescence from the Pseudo-Centrosymmetric Dihydrochloride Salt Dihydrate of trans-1,2-bis(4-pyridyl)ethane
Autor/es:
CHAPELETTI DA SILVA, C.; MARTINS, F. T.*; QUEIROZ MAIA, L. J.; MEDANHA VALDO, A. K. ; SAROTTI, A.M.
Revista:
CRYSTENGCOMM
Editorial:
ROYAL SOC CHEMISTRY
Referencias:
Lugar: CAMBRIDGE; Año: 2017 vol. 19 p. 346 - 354
ISSN:
1466-8033
Resumen:
Here we have prepared a dihydrochloride salt dihydrate of the well-known trans-1,2-bis(4-pyridyl)ethene (BPE) featuring both photoluminescent and nonlinear optical properties. In its triclinic lattice (space group P1), BPE cations are face-to-tail stacked through π?πinteractions between the spacer double-bonded carbons and the protonated pyridyl ring, with a slippage of 3.45 Å always towards the same direction, which is common in other NLO crystals. Theexistence of inversion symmetry was suggested in its crystal structure, which was ruled out by the SHG emission centred at 487 nm upon excitation at 974 nm. While the fully optimized single molecule of the divalent BPE cation in thegas phase had almost null µ, β tot, β CT and βvec values calculated at the CAM-B3LYP/NLO-V//B3LYP/6-31G* level of theory, these values have differed from zero in the crystal conformation. More interestingly, a ca. 4-fold increase inβtot, α and µ was observed for the π...π stacked four molecules as found in its crystal structure. At last, this BPE material presents high photoluminescence emission centred at 425 nm under excitation at 366 nm, being therefore amultifunctional optical crystal form.