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A systematic study of the effects of thionation in naphthalene dimide derivatives to tune their nonlinear optical properties

A systematic study of the effects of thionation in naphthalene dimide derivatives to tune their nonlinear optical properties

Journal of Molecular Graphics and Modelling 87: 68-75

In the present study, the number and position of sulfur atoms on naphthalene diimide (NDI) is systematically investigated to tune its nonlinear optical (NLO) response properties. Our DFT calculations for third-order polarizability (γ) show that the thionation significantly influences the nonlinear optical property of NDI as it is seen among its several designed derivatives (NDI-1 to NDI-10). The smallest and the largest γzzzz amplitudes are 503.49 × 10-36 and 1299.5 × 10-36 esu for NDI-1 (having tetraone group) and NDI-10 (having tetrathione group), respectively. The increase in γzzzz amplitude for NDI-10 is 796 × 10-36 esu, which is ∼150% from the γzzzz amplitude of NDI-1. A comparison of the γzzzz amplitudes of our designed derivatives are made with para-nitroaniline i.e. a prototype NLO molecule. The γzzzz amplitude of pNA is found to be 42.64 × 10-36 esu at the same B3LYP/DZVP2 level of theory. Using two-level model, the origin of larger γzzzz amplitudes is traced in lower transition energy of NDI-10. Furthermore, the calculation of vertical ionization potentials (VIPs) shows that the thionation does not affect the stability of designed derivatives, where a slight difference of 0.06 eV is seen between the VIPs of NDI-1 (6.63 eV) and NDI-10 (6.57 eV). Thus, a systematic comparison of the third-order polarizability and other electro-optical properties of our designed derivatives shows that our derivative systems possess good potential for their practical realization in the field of optical and NLO materials.

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Accession: 065706287

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PMID: 30503996

DOI: 10.1016/j.jmgm.2018.11.010

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