Switching nonlinear optical properties by proton transfer in hydrogen-bonded merocyanine dyes: a theoretical investigation at the semi-empirical level

Citation
Pg. Lacroix et al., Switching nonlinear optical properties by proton transfer in hydrogen-bonded merocyanine dyes: a theoretical investigation at the semi-empirical level, NEW J CHEM, 25(3), 2001, pp. 451-457
Citations number
44
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry
Journal title
NEW JOURNAL OF CHEMISTRY
ISSN journal
1144-0546 → ACNP
Volume
25
Issue
3
Year of publication
2001
Pages
451 - 457
Database
ISI
SICI code
1144-0546(2001)25:3<451:SNOPBP>2.0.ZU;2-Y
Abstract
The synthesis of [H(M-2)(2)]I-+(-) . 3/2H(2)O [M-2 being a zwitterionic cya nine dye of formula HOCH2CH2- (NC5H4)CHCH(C6H4)O] is reported. The crystal structure indicates that two M-2 entities share one proton in the solid sta te. INDO calculations reveal that the protonation strongly affects the mole cular hyperpolarizability beta of these dyes, while PM3 calculations indica te a potential barrier of 0.76 eV for the proton transfer between (HM2)(+) and M-2. The possibility of an NLO switch for this type of compound is disc ussed.