Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical response.

Journal of Molecular Graphics & Modelling
Aqsa SaeedMuhammad Khalid

Abstract

The present study explores a series of novel donor-π-acceptor (D-π-A) molecules containing 4,4'-dimethyldiphenylamine moiety as donor, 4,4'-dinitrodiphenylborane as acceptor while different π-bridges as efficient linkers between them, which comprises of (-HCCH-)n, (-Ph-)n and (-Ph ̶ HCCH-)n combinations for compounds in series 1, 2 and 3, respectively. Quantum chemical computations are applied to calculate the linear polarizability (α), first (β) and second (γ) hyperpolarizabilities. A comparative analysis is performed considering an increase of NLO polarizabilities as a function of different π-linkers. Among the investigated compounds, 3c shows the largest first and second hyperpolarizabilities of 1378 × 10-30 and 34971 × 10-36 esu, respectively. Interestingly, an increase in NLO polarizability is observed by modifying the π-conjugated bridges and the largest NLO polarizability is observed for series 3 possessing (Ph ̶ HCCH-)n π-linker which is found due to its lower transition energy and higher oscillator strengths. Furthermore, TD-DFT investigations, frontier molecular orbitals (FMOs) and electron density difference (EDD) maps analysis have shown a more efficient intramolecular charge transfer character from donor to accepto...Continue Reading

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