Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations

Anbarasan, P. M.; Kumar, P. Senthil; Vasudevan, K.; Govindan, R.; Prakasam, A.; Geetha, M.

doi:10.5155/eurjchem.2.2.206-213.269

Cited by 13 publications

(5 citation statements)

References 46 publications

(41 reference statements)

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“…Phthalonitriles are mainly known to be phthalocyanines' precursors 1 but also have properties that are useful in various applications, such as the enhancement of dye-sensitized solar cells, 2,3 as polymer precursors, 4,5 or as terminators. 6 Phthalonitriles can be mono, di or tetrasubstituted, respectively by a nucleophilic reaction between 3-or 4-nitrophthalonitrile, 7,8 dichlorophthalonitrile 9 or tetrafluorophthalonitrile 10 with the appropriate reagent.…”

Section: Introductionmentioning

confidence: 99%

A library of dimeric and trimeric phthalonitriles linked by a single aromatic ring: comparative structural and DFT investigations

et al. 2016

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Section: Introductionmentioning

confidence: 99%

A library of dimeric and trimeric phthalonitriles linked by a single aromatic ring: comparative structural and DFT investigations

et al. 2016

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“…e vibrational frequencies were also calculated with these methods. e frequency values computed at these levels contain known systematic errors [27][28][29][49][50][51][52][53]. erefore, we have used the scaling factor for HF, B3LYP, and BLYP methods [17,[21][22][23][24][25].…”

Section: Synthesis Of Tert-butyl 3a-chloroperhydro-26a-epoxyoxireno[mentioning

confidence: 99%

“…We have also calculated optimal scaling factors for all investigated methods. e assignment of the calculated wavenumbers is aided by the animation option of GaussView 3.0 graphical interface for gaussian programs, which gives a visual presentation of the shape of the vibrational modes [52]. Furthermore, theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program [54].…”

Section: Synthesis Of Tert-butyl 3a-chloroperhydro-26a-epoxyoxireno[mentioning

confidence: 99%

Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure oftert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate

Arslan

Demircan

Binzet

2013

Journal of Chemistry

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The molecular structure, vibrational frequencies, and infrared intensities of thetert-butyl 3a-chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate were calculated by the HF and DFT (BLYP and B3LYP) methods using 6-31G(d) and 6-31G(d,p) basis sets. The FT infrared spectrum of the solid sample was measured under standard condition. We obtained two stable conformers for the title compound; however Conformer 1 is approximately 0.2 kcal/mol more stable than the Conformer 2. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 2. Comparison of the observed fundamental vibrational frequencies of the title molecule and calculated results by HF and DFT methods indicates that B3LYP is superior for molecular vibrational problems. The harmonic vibrations computed by the B3LYP/6-31G(d,p) method are in a good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program.

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“…Theoretical quantum chemistry methods based on HF and DFT are used for the calculation of optimized geometry, absorption spectrum, FT-IR and 1 H NMR spectra of the organic molecules. [5][6][7][8][9][10][11][12][13][14][15][16][17] In this work on the basis of PVA and new synthesized dichroic azo benzene dye A thermostable polarizing film absorbing in visible spectral range of spectrum (λ max = 550 nm) for application in Display Technologies and Optoelectronic applications was developed.…”

Section: Introduction *mentioning

confidence: 99%

Spectroscopic and thermophysical investigation of new synthesized azo dye and its application in polarizing film

Shahab¹,

Filippovich²,

Sheikhi³

et al. 2019

Rev.Roum.Chim.

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Quantum-chemical calculations using the Density Functional Theory (DFT) approach for structural analysis of a new azo benzene derivative: Sodium 6-amino-5-hydroxy-3-((E)-(2methoxy-4-((E)-(4-sulfonatophenyl)diazenyl)phenyl)diazenyl)naphthalene-2-sulfonate (A) (trans isomer) were designed using B3LYP method with 6-311++G** basis set. The electronic absorption spectrum of the A in water solution was calculated using TDB3LYP/6-311++G** method. The excitation energies, electronic transitions and oscillator strengths for studied structure have also been calculated. On the basis of calculations a new dichroic azo benzene dye A was synthesized. The experimental UV-Vis, FT-IR and 1 H NMR spectra of the title molecule were presented. On the basis of polyvinyl alcohol (PVA) and the dichroic synthesized azo benzene dye A thermostable polarizing film absorbing in the seen region of the spectrum (λ max = 550 nm) with Polarization Efficiency (PE) in the absorption maximum (λ max = 92 %) and Stretching Degree (R s) = 3.0 was developed. The experimental spectral-polarization parameters of stretched colored PVA-films were measured. During the work it was established that oriented PVA-films is phenomenon of anisotropy of thermal conductivity (λ || / λ ⊥). Thermal conductivity in a direction of orientation (λ ||) is higher than in a direction perpendicular orientations (λ ⊥).

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Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations

Cited by 13 publications

References 46 publications

A library of dimeric and trimeric phthalonitriles linked by a single aromatic ring: comparative structural and DFT investigations

A library of dimeric and trimeric phthalonitriles linked by a single aromatic ring: comparative structural and DFT investigations

Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure oftert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate

Spectroscopic and thermophysical investigation of new synthesized azo dye and its application in polarizing film

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