DFT Studies on the Electronic Spectrum and the Second-Order Nonlinear Optical Properties of Donor-Acceptor Helicenes

Abstract:

A series of chiral donor-acceptor helicenes have been designed using the molecular engineering of organic nonlinear optical materials. The geometries of donor-acceptor helicenes 1, 2, 3, 4, 5 are optimized using density functional theory (DFT-B3LYP) method at the 6-31g (d, p) basis set level. Based on the obtained stable molecular configuration, we adopt the TDHT/PM3 method and time-dependent density-functional theory (TD-DFT) to calculate the nonlinear optical (NLO) properties and electronic spectra of these molecules. Results show that molecule 4 has the largest static hyperpolarizability β_μ of 40.4×10^-30esu, which is enhanced by its two charge transfer orientations. In molecule 2, there exists two competitive charge transfers that weaken the second-order nonlinear optical effect of D-π-A structures greatly. The structural type of molecule 3, 4 and 5 are expected to be more efficient to achieve large β values.

• Periodical: Advanced Materials Research (Volumes 690-693)
• Pages: 586-589
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.690-693.586
• Online since: May 2013
• Authors: Xin Wei Zhang, Jun Qi Xu, Mo Lin Liu
• Keywords: Density Functional Theory (DFT), Electronic Spectra, Second-Order Nonlinear Optical Property

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