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Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration <i>via</i> the Quantum Chemical Approach
Organic-based nonlinear optical (NLO) materials may be
used in
many optical-electronic systems and other next-generation defense
technologies. With the importance of NLO materials, a series of push–pull
architecture (D-π-A) derivatives (DTMD2–DTMD6) were devised from DTMR1 through structural
alteration of different efficient donor heterocyclic groups. Density
functional theory-based computations were executed at the MPW1PW91/6-31G(d,p)
level to explore the NLO behavior of the derivatives. To investigate
the optoelectronic behavior of the said compounds, various analyses
like the frontier molecular orbital (FMO), global reactivity parameters,
density of state (DOS), absorption spectra (UV–vis), natural
bond orbital, and transition density matrix (TDM) were performed.
The derivatives have a smaller band gap (2.156–1.492 eV) and
a larger bathochromic shift (λmax = 692.838–969.605
nm) as compared to the reference chromophore (ΔE = 2.306 eV and λmax = 677.949 nm). FMO analysis
revealed substantial charge conduction out of the donor toward the
acceptor via a spacer that was also shown by TDM and DOS analyses.
All derivatives showed promising NLO results, with the maximum amplitude
of linear polarizability ⟨α⟩ and first (βtotal) and second (γtotal) hyperpolarizabilities
over their reference chromophore. DTMD2 contained the
highest βtotal (7.220 × 10–27 esu) and γtotal (1.720 × 10–31 esu) values corresponding with the reduced band gap (1.492 eV),
representing potential futures for a large NLO amplitude. This structural
modification through the use of various donors has played a significant
part in achieving promising NLO behavior in the modified compounds