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Phys Chem Chem Phys. 2017 Nov 8;19(43):29315-29320. doi: 10.1039/c7cp05910h.

Two-dimensional second-order nonlinear optical spectra: landscape of second-order nonlinear optics.

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College of Chemistry and Chemical Engineering, Chongqing University, Huxi Campus, Chongqing, 401331, P. R. China.


The landscape of second-order nonlinear optical (2nd NLO) responses of a system can be depicted as two-dimensional second-order nonlinear optical spectra in a range of external fields, and this is difficult to be realized in experiment for a wide range of external fields. In the present study, an efficient method for application of sum-over-states model to simulate electronic two-dimensional NLO (2DNLO) spectra has been developed, and techniques to analyze NLO response-structure correlation have been proposed. This 2DNLO method has been applied to simulate the 2DNLO spectra of a series of typical electron push-pull chromophores under external fields of up to 5.00 eV. The correlation between the NLO properties and structure has been disclosed, and a further strategy to enhance the NLO properties of push-pull chromophores has been proposed.


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