A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties
Current research has focused on utilization of non-fullerene based organic materials for the advancement of nonlinear optical (NLO) based technology. The reference compound ( DTPSR1 ) was used in tailoring process to design seven new derivatives ( DTPSD2 - DTPSD8 ) via various acceptor moieties. The...
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Published in | Optical and quantum electronics Vol. 55; no. 3 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
Published |
New York
Springer US
01.03.2023
Springer Nature B.V |
Subjects | |
Online Access | Get full text |
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Summary: | Current research has focused on utilization of non-fullerene based organic materials for the advancement of nonlinear optical (NLO) based technology. The reference compound (
DTPSR1
) was used in tailoring process to design seven new derivatives (
DTPSD2
-
DTPSD8
) via various acceptor moieties. The M06-2X level with 6-311G(d,p) basis set was used for assessing frontier molecular orbitals (FMOs), natural bonding orbital (NBO), nonlinear optical properties [average polarizability <
α
> , first hyperpolarizability (
β
total
), second hyperpolarizability (
γ
total
)], transition density matrix (TDM) and UV–Vis analyses of
DTPSR1
and
DTPSD2
-
DTPSD8
. The UV–Vis analysis indicated that the designed derivatives show comparable results (515.462–586.269 nm) with reference molecule (583.592 nm), except
DTPSD7
, that exhibited slight red shift (586.269 nm). Smaller LUMO–HOMO energy gaps were reported as in
DTPSD3
(3.53 eV),
DTPSD7
(3.53 eV) and
DTPSD8
(3.55 eV) as compared to
DTPSR1
(3.60 eV) which was further supported by TDM analysis. The global reactivity descriptors have also shown close correlation with LUMO–HOMO energy gaps; smaller value of energy gap showed lower hardness value 1.77 eV for
DTPSD3
,
DTPSD7
and
DTPSD8
and greater softness values 0.283 eV for
DTPSD3
,
DTPSD7
and 0.281 eV for
DTPSD8
, respectively. The hyper conjugative interactions, stability, and electron-transfer mechanism were elucidated by using NBO analysis.
DTPSD2
-
DTPSD8
also exhibited comparatively closer NLO results with
DTPSR1
. Among
DTPSD2–DTPSD8
, the highest ⟨
α
⟩1439.16 a.u,
β
total
189,720.546 a.u and
γ
total
1.980890 × 10
7
a.u were observed for
DTPSD7
. It is anticipated that our study would provide a springboard to attain the NLO materials exhibiting significant future applications such as in telecommunication, data storage and optical poling. |
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ISSN: | 0306-8919 1572-817X |
DOI: | 10.1007/s11082-022-04441-w |