Second-order hyperpolarizability and susceptibility calculations of a series of ruthenium complexes

Karakas, A.; Dag, T.; Taşer, Mehmet; Fillaut, Jean‐Luc; Migalska‐Zalas, A.; Sahraoui, B.

doi:10.1109/icton.2013.6602901

Cited by 4 publications

(2 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The computation was done using DFT approach at B3LYP/GENECP level [18]. The calculation for the frequency-dependent initial hyperpolarizability was done at 1064 nm, which is a commonly used laser frequency in NLO measurements [19]. Following the completion of the computation, the data was extracted, and the result was analysed.…”

Section: Nlo Calculationmentioning

confidence: 99%

Investigating the Effect of Tuning the Metal Center in Complexes for Nonlinear Optical Application

Jillani,

Athirah,

Sapari

et al. 2023

Mal. J. Fund. Appl. Sci.

View full text Add to dashboard Cite

In this study, the new transition metal complexes, ML with M = Zn (II), Ni (II), and Pd (II) based on the N,N'-Bis[O-(diphenylphosphino)benzylidene)ethylenediamine ligand were successfully synthesized with a percentage yield of between 33 – 68%. As a result of fourier transform infrared spectroscopy (FTIR), UV-vis spectroscopy (UV-vis), and 1H nuclear magnetic resonance (proton NMR) was used to design and completely describe the metal complexes properties. Moreover, for computational study, the Gaussian16 software installed in the high-performance computer (HPC) is used for NLO calculation. The method used to perform this study is Density Functional Theory (DFT) method. 6-31G(d,p) basis set is used with LANL2DZ for zinc, nickel, and palladium along with the keyword ‘GEN’. The molecular structure has been optimized and checked both bond length and bond angle before starting to run the calculation. Thus, NLO calculation had been performed. The dipole moment and the HOMO-LUMO energy gap were employed to verify the first hyperpolarizability, βtot, which can be utilized as an indication of second nonlinear optical characteristics. Transition metal-based complexes produce impressive results because they provide additional flexibility by offering charge transfer (CT) transitions between the metal and the ligands, resulting in a higher NLO response. Due to the charge transfer excitations, it was discovered that the nickel complex with 2.87 D had the largest NLO response (117215.66 x 10-30 esu), particularly in comparison with the zinc complex (2329.72 x 10-30 esu) and palladium complex (191.07 x 10-30 esu) with 6.52 D and 4.04 D values, respectively.

show abstract

Section: Nlo Calculationmentioning

confidence: 99%

Investigating the Effect of Tuning the Metal Center in Complexes for Nonlinear Optical Application

Jillani,

Athirah,

Sapari

et al. 2023

Mal. J. Fund. Appl. Sci.

View full text Add to dashboard Cite

show abstract

“…Earlier, non-linear optical (NLO) materials were majorly based on inorganic crystals but despite having mechanical and thermal stability, they have limited second order coefficients. From recent times potential researches are dwelling upon organic and metal organic NLO materials [1][2][3][4][5]. For the potential applications in the photonic devices, the search for novel materials having large second order nonlinear optical properties are currently a subject of consideration [6,7].…”

Section: Introductionmentioning

confidence: 99%

Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Srivastava¹,

Khan²

2020

Mater. Res. Express

View full text Add to dashboard Cite

The modelling and geometry optimisation of metal-organic complexes of dibenzothiophene have been done to analyse their electronic, optoelectronic, and thermodynamic properties in the gas phase and in solvent phase (Heptane, Chloroform, Dichloroethane, Ethanol, Acetonitrile, Water). The Density functional theory (DFT) has been used to deduce the properties like polarizability (α), dipole moment (μ), first hyperpolarizability (β), second hyperpolarizability (γ), susceptibility (χ), dielectric constant (ò), refractive index (n), and thermodynamic properties, using the B3LYP functional and LANL2DZ basis function. The high values of n, χ, β, and α, and the small values of HOMO-LUMO energy gap, and ò affirm good optoelectronic and electronic applications for the studied molecules.

show abstract

Principle component analysis for nonlinear optical properties of thiophene-based metal complexes

Srivastava

Khan²

2021

J Mol Model

View full text Add to dashboard Cite

Second-order hyperpolarizability and susceptibility calculations of a series of ruthenium complexes

Cited by 4 publications

References 10 publications

Investigating the Effect of Tuning the Metal Center in Complexes for Nonlinear Optical Application

Investigating the Effect of Tuning the Metal Center in Complexes for Nonlinear Optical Application

Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Principle component analysis for nonlinear optical properties of thiophene-based metal complexes

Contact Info

Product

Resources

About