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Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties
Ist Teil von
Optical and quantum electronics, 2022-07, Vol.54 (7), Article 395
Ort / Verlag
New York: Springer US
Erscheinungsjahr
2022
Quelle
SpringerNature Journals
Beschreibungen/Notizen
Herein, a series of new pyrene based hexylcyanoacetate derivatives (
HPPC1
–
HPPC8
) with A–π–D–π–D configuration were designed by end-capped modeling of non-fullerene acceptors on the structure of reference compound named dihexyl 3,3'-(pyrene-1,6-diylbis(4,1-phenylene))(2E,2'E)-bis(2-cyanoacrylate)
HPPCR
. Quantum chemical calculations of
HPPCR
and
HPPC1–HPPC8
were accomplished at M06/6-31G(d, p) level. The stability of molecules due to the strongest hyper conjugative interactions in
HPPCR
and
HPPC1
–
HPPC8
was estimated through NBO study. Interestingly, HOMO–LUMO band-gap of
HPPC1
–
HPPC8
was found smaller than
HPPCR
which resulted in large NLO response. Among all the investigated compounds,
HPPC7
showed the larger NLO response due to the presence of four cyanide (CN) groups which strengthens the bridge conjugation, and its band gap was found to be 2.11 eV
,
smaller as compared to band gap of
HPPCR
(3.225 eV)
.
The absorption spectra of
HPPC1
–
HPPC8
compounds showed maximum absorption wavelengths (483–707 nm) than
HPPCR
(471.764 nm). The designed compounds showed high NLO response than
HPPCR.
Amazingly, highest amplitude of linear polarizability <
α
> , first hyperpolarizability (
β
total
) and second hyperpolarizability <
γ
> for
HPPC7
were achieved to be 1331.191, 200,112.2 and 4.131 × 10
7
(a.u), respectively. NLO response showed that the
HPPC1
–
HPPC8
might be potential candidates for NLO applications.
Graphical abstract