Prediction of structural, vibrational and nonlinear optical properties of small organic conjugated molecules derived from pyridine

Zaier, Rania; Mahdhaoui, Faouzi; Ayachi, S.; Boubaker, Taoufik

doi:10.1016/j.molstruc.2019.01.043

Cited by 17 publications

(6 citation statements)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…DFT is an attractive tool for the calculation and prediction of various properties of organic molecules. [3,67] While computing the NLO properties by DFT, it is necessary to select the suitable functionals containing which may produce results in close approximation for a particular type of molecule. [68] The use of global hybrid functionals and range separated hybrid (GH and RSH respectively) [47] has become an area of theoretical research while predicting the structural and NLO properties.…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Charge Transfer Parameters, Correlative Perturbation Potential with Non‐Linear Optical Properties of Bi‐Heterocyclic Dyes Having TCF Acceptor‐ DFT Approach

2020

View full text Add to dashboard Cite

We have designed ten molecules having “donor‐π‐acceptor system”. Coumarin and carbazole connected to tricyanofuran acceptor unit are selected to study their “ground state” structural and NLO properties. Six functionals with five solvents are used to obtain vertical excitation and hyperpolarizabilities. “Amplitude of sine‐shaped potential” decreases with increase in conjugation chain and solvent polarity. Frontier molecular orbital (FMO), molecular electrostatic potential (MEPS), bond length alteration (BLA), quinoid character (δr) showed intramolecular charge transfer (ICT). HOMO‐LUMO depends on donor strength and solvent environment. N‐Alkyl substituted donors showed red shifted vertical excitations, higher dipole moments and higher hyperpolarizabilities. Perturbation potential have correlation with BLA, quinoid character, hyperpolarizabilities and hyperhardness. Using DFT, NLO parameters such as‐(β0) and (γ) are calculated with six different functionals‐ including global hybrid (GH) and range separated hybrid (RSH) (B3LYP, BHandHLYP, CAM‐B3LYP, ωB97, ωB97X, and ωB97X‐D). Higher (β0) 213×10−30(esu) and (γ) 791×10−30(esu) obtained using B3LYP functional for NCou 1. Standard deviation and mean absolute error calculated to check usefulness of functional. DFT descriptors, chemical potential (μ), chemical hardness (η), electrophilicity index (ω) and hyperhardness are produced. DFT descriptors are correlated with calculated NLO parameters.

show abstract

Section: Methodsmentioning

confidence: 99%

“…DFT is an attractive tool for the calculation and prediction of various properties of organic molecules [3,67] . While computing the NLO properties by DFT, it is necessary to select the suitable functionals containing which may produce results in close approximation for a particular type of molecule [68] .…”

Section: Methodsmentioning

confidence: 99%

Charge Transfer Parameters, Correlative Perturbation Potential with Non‐Linear Optical Properties of Bi‐Heterocyclic Dyes Having TCF Acceptor‐ DFT Approach

2020

View full text Add to dashboard Cite

show abstract

“…Organic small molecules have excellent properties such as diverse structural composition and wide space for property tuning, and the molecules can be designed to tune the actually desired properties. However, the preparation of current small-molecule conjugated materials is very complicated, and the chemical synthesis and purification are very tedious, which limits its development in some cases [ 4 , 5 , 6 , 7 ].…”

Section: Introductionmentioning

confidence: 99%

Preparation of Polyphenylene Ring Derivative Dyes with Wide Wave Absorption Properties and Their Performance Study

Zhao

Liu

et al. 2022

Molecules

View full text Add to dashboard Cite

Some conjugated benzene ring molecules were prepared using the Sonogashira reaction, and the molecules were post-functionally modified using click chemistry. The optical and electrical band gaps were measured using UV-VIS absorption spectroscopy and the three-electrode method, and the results of both were verified against each other to prove the accuracy of the characterization. In addition, the optical performances of the material were studied by z-scan; almost all materials exhibited good nonlinear optical properties and interconversion between saturable and anti-saturable absorption due to the invocation of click reagents.

show abstract

“…Apart from OLEDs, recent studies have demonstrated the potential application of conjugated materials in NLO devices [17,18]. NLO materials have reached large interest of the scientific community for prosperous use in technological areas such as telecommunications, optical information processing and data storage [19][20][21]. NLO studies have shown the design of promising organic materials for nonlinear effect based on the introduction of highly delocalized electron fragments and additional electron donor and acceptor groups for enhancing the molecular conjugation [22].…”

Section: Introductionmentioning

confidence: 99%

Computational Study on Optoelectronic Properties of Donor-Acceptor Type Small π-Conjugated Molecules for Organic Light-Emitting Diodes (OLEDs) and Nonlinear Optical (NLO) Applications

Zaier¹,

Ayachi²

2022

Density Functional Theory - Recent Advances, New Perspectives and Applications

View full text Add to dashboard Cite

Recently, donor-acceptor type molecule that contains electron-rich (D) and electron-deficient (A) moiety has emerged as an interesting approach of molecular design strategy to develop organic light-emitting diodes (OLEDs) and non-linear optical (NLO) devices. In this work, we report a theoretical investigation based on two donor-acceptor (D-A) type small π-conjugated molecules based on dithieno [3,2-b: 2′,3′-d] pyrrole (DTP) and anthracene derivatives. All of the theoretical calculations were performed by Density Functional Theory (DFT) approach at B3LYP/6-31 g(d) level of theory. The structural, electronic, optical and charge transfer properties were investigated. The effect of acceptor blocks (DPA and DTA) on the molecular characteristics was elucidated. The obtained results clearly show that the studied compounds exhibit non-coplanar structures with low electronic band gap values. These relevant structures exhibited important optical absorption and intense emission in the green-yellow region. NLO investigation based on static polarizability (α0), first-order hyperpolarizability (β0) and second-order hyperpolazabilty (ɣ0) demonstrated that the studied materials exhibit excellent NLO properties. Thus, the designed materials showed promising capabilities to be utilized in OLED and NLO applications.

show abstract

Prediction of structural, vibrational and nonlinear optical properties of small organic conjugated molecules derived from pyridine

Cited by 17 publications

References 56 publications

Charge Transfer Parameters, Correlative Perturbation Potential with Non‐Linear Optical Properties of Bi‐Heterocyclic Dyes Having TCF Acceptor‐ DFT Approach

Charge Transfer Parameters, Correlative Perturbation Potential with Non‐Linear Optical Properties of Bi‐Heterocyclic Dyes Having TCF Acceptor‐ DFT Approach

Preparation of Polyphenylene Ring Derivative Dyes with Wide Wave Absorption Properties and Their Performance Study

Computational Study on Optoelectronic Properties of Donor-Acceptor Type Small π-Conjugated Molecules for Organic Light-Emitting Diodes (OLEDs) and Nonlinear Optical (NLO) Applications

Contact Info

Product

Resources

About