Experimental and Quantum Chemical Investigation on Piperazinium Hexachloro Stannous Trihydrate Single Crystal for Second Harmonic Generation Applications

Anbarasan, Radhakrishnan; Eniya, Palaniyasan; Sundar, Jeyaperumal Kalyana

doi:10.1007/s11664-019-07578-9

Cited by 20 publications

(4 citation statements)

References 30 publications

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“…For 4-ATP, the dipole moment value in the x axes is higher than the other axes, and at this value it is 2.247 Debye. The hyperpolarizability value of urea is used as a reference in compounds with nonlinear optical properties [44,45]. When we survey the literature, the dipole moment () and first-order hyperpolarizabilities values () of urea calculated by the B3LYP/LanL2DZ method are 1.3732D and 0.3782 x 10 -30 esu, respectively [44].…”

Section: Nlo Analysismentioning

confidence: 99%

“…The hyperpolarizability value of urea is used as a reference in compounds with nonlinear optical properties [44,45]. When we survey the literature, the dipole moment () and first-order hyperpolarizabilities values () of urea calculated by the B3LYP/LanL2DZ method are 1.3732D and 0.3782 x 10 -30 esu, respectively [44]. When the hyperpolarizability value of ATPs are compared with urea, the hyper polarizable values of ATP isomers appear to be higher than that of urea.…”

Section: Nlo Analysismentioning

confidence: 99%

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Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers

Kalaycı¹,

Kınaytürk²,

Tunalı³

2022

Bull. Chem. Soc. Eth.

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ABSTRACT. In this research, theoretical and experimental investigation was performed on the structural and spectral data of aminothiophenol isomers. The theoretical electronic structure analyses were performed by density functional theory at the B3LYP level with the LanL2DZ basis set in the gas phase of the isolated compounds at the ground state. Potential energy distribution analysis was performed to determine the assignments of the vibration bands. Experimental and theoretical spectroscopic data were compared. Energy gap, ionization potential, electron affinity, and electronegativity were obtained through frontier molecular orbitals. KEY WORDS: Aminothiophenols, Density functional theory, Polarizability, Vibrational assignments, Molecular electrostatic potential surface Bull. Chem. Soc. Ethiop. 2021, 35(3), 601-614. DOI: https://dx.doi.org/10.4314/bcse.v35i3.11

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Section: Nlo Analysismentioning

confidence: 99%

Section: Nlo Analysismentioning

confidence: 99%

Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers

Kalaycı¹,

Kınaytürk²,

Tunalı³

2022

Bull. Chem. Soc. Eth.

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“…These calculated values allow to determine the strength of molecular interactions, as well as the cross-section of different scattering and collision processes. Thus, the computational approach is a good inexpensive guide in designing new molecules by evaluating the potentials of the molecules before synthesis [32]. Polarizability and hyperpolarizability values calculated with Gaussian 09 are reported as atomic units (a.u), the calculated values are converted to electrostatic units (e.s.u.)…”

Section: Molecular Electrostatic Potential Surface (Mep) and Mulliken...mentioning

confidence: 99%

Benzoic acid derivatives: Anti-biofilm activity in Pseudomonas aeruginosa PAO1, quantum chemical calculations by DFT and molecular docking study

Kınaytürk¹,

Önem²,

Oturak³

2022

Bull. Chem. Soc. Eth.

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ABSTRACT. Quorum sensing (QS), used by many pathogenic bacteria to express virulence factors, is seen as a new and effective strategy to combat resistant bacteria. In this study, theoretical investigations were made on the structural data of molecules to support the inhibition effects of 2-amino 4-chloro benzoic acid and 4-amino 2-chloro benzoic acid molecules. Theoretical calculations were performed by using the density functional theory with the B3LYP function and aug-cc-pVDZ basis set in the gas phase of the isolated compounds in the ground state. The biological activities of the related compounds were theoretically investigated against Covid-19 protein (PDB ID: 6LU7). KEY WORDS: 2-Amino-4-chlorobenzoic acid, 4-Amino-2-chlorobenzoic acid, Quorum sensing, Molecular docking Bull. Chem. Soc. Ethiop. 2023, 37(1), 171-181. DOI:https://dx.doi.org/10.4314/bcse.v37i1.14

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“…The computational chemistry is an easy way to study the molecular level properties of complicated structures, their bonding interactions, electronic and optical properties etc.,(Shoba et al 2014, ) 5 . It is important to know the physical properties such as material's bandgap, dielectric constant, refractive index, conductivity,reflectivity etc.,to evaluate the performance related to optolectronic applications 6,7 , Also, no quantum chemical calculations were reported for DAT2 molecule so far. Hence, the authors are interested to study the important properties such as electronic band structure, dielectric constant and linear optical properties of DAT2 crystal.…”

Section: Introductionmentioning

confidence: 99%

Growth, Crystal Structure, Optical and DFT studies of 2-{3-[2-(4-dimethylaminophenyl)vinyl]-5,5-dimethylcyclohex-2-enylidene}-malonitrile (DAT2) crystal.

Boomadevi

Mohanraj

Karupannan

et al. 2020

Preprint

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2-{3-[2-(4-dimethylaminophenyl)vinyl]-5,5-dimethylcyclohex-2-enylidene}-malonitrile (DAT2) is a potential candidate for generating Terahertz radiation in the range 0.1-3 THz. In the present work, we synthesized DAT2 compound and confirmed it's molecular structure by proton NMR. Good quality single crystals of DAT2 of size 1.2?0.5? 0.2 cm3 are grown for the first time, using solvent evaporation technique. The grown crystals are tested for crystalline perfection using powder XRD study and the crystal structure is determined to be monoclinic with centrosymmetric space group P21/C. The electronic band structure was studied by Density Functional Theory and the theoretical band gap was compared with experimental bandgap 1.6 eV. Further,using DFT the dielectric constants εr(ω) andεi(ω), reflectivity R(ω), refractive index n(ω), extinction coefficient K(ω), optical conductivity σ(ω) and energy loss function L(ω) for DAT2 crystal has been calculated. The results are discussed in detail ABSTRACT 2-{3-[2-(4-dimethylaminophenyl)vinyl]-5,5-dimethylcyclohex-2-enylidene}-malonitrile (DAT2) is a potential candidate for generating Terahertz radiation in the range 0.1-3 THz. In the present work, we synthesized DAT2 compound and confirmed it's molecular structure by proton NMR. Good quality single crystals of DAT2 of size 1.2×0.5× 0.2 cm 3 are grown for the first time, using solvent evaporation technique. The grown crystals are tested for crystalline perfection using powder XRD study and the crystal structure is determined to be monoclinic with centrosymmetric space group P 2/C. The electronic band structure was studied by Density Functional Theory and the theoretical band gap was compared with experimental bandgap 1.6 eV. Further,using DFT the dielectric constants [ε ρ (ω ) andε ι (ω )], reflectivityR (ω ), refractive index n (ω ), extinction coefficient K (ω ), optical conductivity σ (ω ) and energy loss function L (ω ) for DAT2 crystal has been calculated. The results are discussed in detail Index terms: nonlinear optical material. organic compound. crystal growth DFT study. dielectric constant. refractive index

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Experimental and Quantum Chemical Investigation on Piperazinium Hexachloro Stannous Trihydrate Single Crystal for Second Harmonic Generation Applications

Cited by 20 publications

References 30 publications

Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers

Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers

Benzoic acid derivatives: Anti-biofilm activity in Pseudomonas aeruginosa PAO1, quantum chemical calculations by DFT and molecular docking study

Growth, Crystal Structure, Optical and DFT studies of 2-{3-[2-(4-dimethylaminophenyl)vinyl]-5,5-dimethylcyclohex-2-enylidene}-malonitrile (DAT2) crystal.

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