Simple, reliable, and universal metrics of molecular planarity

T Lu - Journal of molecular modeling, 2021‏ - Springer
Planarity is a very important structural character of molecules, which is closely related to
many molecular properties. Unfortunately, there is currently no simple, universal, and robust …

First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones

S Muhammad, AG Al-Sehemi, Z Su, H Xu, A Irfan… - Journal of Molecular …, 2017‏ - Elsevier
Using first-principle methods, several key electronic, optical and nonlinear optical properties
are calculated for two recently synthesized chalcone derivatives ie (2E)-3-(4-methylphenyl) …

Tuning the push–pull configuration for efficient second-order nonlinear optical properties in some chalcone derivatives

S Muhammad, AG Al-Sehemi, A Irfan… - Journal of Molecular …, 2016‏ - Elsevier
Using the density functional theory methods, we effectively tune the second-order nonlinear
optical (NLO) properties in some chalcone derivatives. Various unique push–pull …

Chemical structure modification of Brazilin-based natural dye with TiO2 nanostructure improves photovoltaic properties for maximum simulated PCE for DSSCs …

NM Malashi, YAC Jande, N Wazzan, Z Safi… - Materials Today …, 2024‏ - Elsevier
Brazilin has been explored as a photosensitizer in dye-sensitized solar cells (DSSCs) owing
to its easy extraction, abundance, and environmental friendliness. However, its narrow solar …

Enhancing nonlinear optical responses via methoxy positional isomerism in chalcone-based materials

SR Shankara, KM Eshwarappa, A Jayarama… - Materials Chemistry and …, 2024‏ - Elsevier
The functional moieties present in chalcone derivatives play a pivotal role in finely adjusting
the thermal, optical, structural, and nonlinear optical (NLO) characteristics of the chalcone …

Ultra-high-response, multiply twisted electro-optic chromophores: influence of π-system elongation and interplanar torsion on hyperpolarizability

Y Shi, D Frattarelli, N Watanabe… - Journal of the …, 2015‏ - ACS Publications
The systematic synthesis, structural, optical spectroscopic, and second-order nonlinear
optical (NLO) characterization of a series of donor–acceptor poly-arylene chromophores …

Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states

JMF Custodio, GDC D'Oliveira, F Gotardo… - Physical chemistry …, 2021‏ - pubs.rsc.org
In this study, a combined experimental and theoretical study of the nonlinear optical
properties (NLO) of two chalcone derivatives,(E)-3-(2-methoxyphenyl)-1-(2 …

Comparing two-photon absorption of chalcone, dibenzylideneacetone and thiosemicarbazone derivatives

RS Araújo, LF Sciuti, LHZ Cocca, TO Lopes, AA Silva… - Optical Materials, 2023‏ - Elsevier
We compared the experimental nonlinear optical responses (NLO) of one chalcone (BCH-
1), two dibenzylideneacetone (BCH-2 and BCH-3), and two thiosemicarbazones …

Benzenesulfonyl incorporated chalcones: Synthesis, structural and optical properties

JMF Custodio, F Gotardo, WF Vaz… - Journal of Molecular …, 2020‏ - Elsevier
Although the optical properties and applicability of chalcones as potential nonlinear optical
(NLO) materials is well known, hybrids having both chalcone and sulfonamide portions are …

Synthesis and structural studies on (E)-3-(2, 6-difluorophenyl)-1-(4-fluorophenyl) prop-2-en-1-one: a promising nonlinear optical material

ID Borges, JAV Danielli, VEG Silva, LO Sallum… - RSC …, 2020‏ - pubs.rsc.org
A new fluorinated chalcone (E)-3-(2, 6-difluorophenyl)-1-(4-fluorophenyl) prop-2-en-1-one
was synthesized in 90% yield and crystallized by a slow evaporation technique. Its full …