Helquat Dyes: Helicene-like Push–Pull Systems with Large Second-Order Nonlinear Optical Responses | Zendy

Benjamin J. Coe | Zendy; Daniela Rusanova | Zendy; Vishwas N. Joshi | Zendy; Sergio Sánchez | Zendy; Jan Vávra | Zendy; Dushant Khobragade | Zendy; Lukáš Severa | Zendy; Ivana Cı́sařová | Zendy; David Šaman | Zendy; Radek Pohl | Zendy; Koen Clays | Zendy; Griet Depotter | Zendy; Bruce S. Brunschwig | Zendy; Filip Teplý | Zendy

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Helquat Dyes: Helicene-like Push–Pull Systems with Large Second-Order Nonlinear Optical Responses

Author(s) -

Benjamin J. Coe,

Daniela Rusanova,

Vishwas N. Joshi,

Sergio Sánchez,

Jan Vávra,

Dushant Khobragade,

Lukáš Severa,

Ivana Cı́sařová,

David Šaman,

Radek Pohl,

Koen Clays,

Griet Depotter,

Bruce S. Brunschwig,

Filip Teplý

Publication year - 2016

Publication title -

the journal of organic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.2

H-Index - 228

eISSN - 1520-6904

pISSN - 0022-3263

DOI - 10.1021/acs.joc.5b02692

Subject(s) - helicene , chromophore , nonlinear optical , density functional theory , cationic polymerization , spectroscopy , molecule , chemical physics , chemistry , rayleigh scattering , microfiber , materials science , computational chemistry , nonlinear system , photochemistry , optics , organic chemistry , physics , quantum mechanics

Helquat dyes combine a cationic hemicyanine with a helicene-like motif to form a new blueprint for chiral systems with large and tunable nonlinear optical (NLO) properties. We report a series of such species with characterization, including determination of static first hyperpolarizabilities β0 via hyper-Rayleigh scattering and Stark spectroscopy. The measured β0 values are similar to or substantially larger than that of the commercial chromophore E-4'-(dimethylamino)-N-methyl-4-stilbazolium. Density functional theory (DFT) and time-dependent DFT calculations on two of the new cations are used to probe their molecular electronic structures and optical properties. Related molecules are expected to show bulk second-order NLO effects in even nonpolar media, overcoming a key challenge in developing useful materials.

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