Synthesis of a New Nitrile-Based Diamine, NMR Spectra and DFT Studies

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Key Points

The research aims to synthesize a nitrile-based diamine and investigate its electronic and optoelectronic properties using experimental and theoretical methods.
Synthesis of 4-(Bis(4-aminophenyl)amino)-2-chlorobenzonitrile
Characterization via ¹H-NMR and ¹³C-NMR spectroscopy
Density Functional Theory calculations including TD-DFT
UV-Vis and ECD spectroscopic analysis
Molecular Electrostatic Potential (MEP) mapping
Identified two absorption bands in UV-Vis spectrum corresponding to π→π* and ICT transitions
Confirmed that nitrile acts as an electron acceptor while amine groups serve as electron donors
Indicated a weak chiral asymmetry with opposite signs in ECD spectrum
Calculated dipole moment suggests high polarizability
Demonstrated potential for second-order nonlinear optical response.

Synthesis reveals high polarizability and strong non-linear optical properties in a new diamine compound, suggesting potential applications.

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Tanrıverdi et al. (2025) studied this question.

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