Methodologies for computing UV–VIS spectra and nonlinear properties of azo-azulene derivatives

Migalska‐Zalas, A.; Kouari, Y. El; Touhtouh, Samira

doi:10.1016/j.optmat.2012.03.021

Cited by 19 publications

(11 citation statements)

References 16 publications

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“…Migalska-Zalas et al (2012), Bouchouit et al (2010), Karakas et al (2012). Anthocyanins are radicals of different natures, one donor and one acceptor and have a large third-order nonlinearity since the radicals add their effects, thus intensify the asymmetric distortion of the conjugated system.…”

Section: Resultsmentioning

confidence: 99%

Computations of absorption spectra and nonlinear optical properties of molecules based on anthocyanidin structure

et al. 2014

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Simulation of UV-VIS spectra and microscopic third-order nonlinear optical (NLO) coefficients at 532 nm wavelength of molecules based of anthocyanidin structure in gas phase environment using semi-empirical PM3 method was calculated. One-photon absorption characterizations of the investigated molecules have been theoretically obtained by configuration interaction method with doubly occupied molecular orbitals. Estimated theoretical spectra shows a sensibility to the different functional groups such as hydroxyl and methoxyl substitution in radicals. These groups causes red shift in absorption spectra in comparison to the other samples what agree well with the experimental data. Adjunction of such functional donor character group in the investigated molecule slightly decreases the HOMO-LUMO energy splitting gap but increases the ground state dipole moment resulting the substantial increase of NLO coefficient in this system comparing to the other samples.According to presented investigations the tested molecules have large nonlinear optical properties.

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Section: Resultsmentioning

confidence: 99%

Computations of absorption spectra and nonlinear optical properties of molecules based on anthocyanidin structure

et al. 2014

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“…The mononuclear isocyanide complexes without a long substituent (1, 2, and 7) have a planar structure, where the azulene group and the aromatic ring of the coligand (C6F5, -CC-C6H4-COOCH3) are practically coplanar. In contrast, in their analogous complexes bearing a long chain (3,4), the mean planes of the two ligands are twisted relative to each other, losing the molecular planarity. The same goes for the octafluorobiphenyl derivatives (5,6), where the two aryl rings of the octafluorobiphenyl system make a dihedral angle of about 53.7°.…”

Section: X-ray Diffraction Structuresmentioning

confidence: 97%

“…Azulene, a classical azure-blue chromophore with a large permanent dipole moment, is an attractive building block for the construction of advanced organic materials [1], including conducting polymers [2], nonlinear optical materials [3,4], molecular sensors [5][6][7], advanced materials for optoelectronic [8][9][10][11], and liquid crystals [12][13][14][15][16][17]. Azulene derivatives are also gaining interest in medicine and pharmacology [18][19][20], as well as in the cosmetic industry [21].…”

Section: Introductionmentioning

confidence: 99%

The 2-isocyanoazulene-gold(I) fragment as a versatile element for organometallic dyes and liquid crystals

et al. 2020

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This manuscript reports the synthesis and liquid crystal behavior of isocyanoazulene gold(I) complexes [AuX(CN-Az)] (Az = azulene; X = halide, perhalophenyl or alkynyl) and [µ-4,4'-C6F4C6F4{Au(CN-Az)}2]. The comparison of the X-ray structures of homologous compounds, reveals that the introduction of a long substituent in the system produces a loss of molecular planarity that induces a decrease in the melting temperatures. The free 2isocyanoazulene is not a liquid crystal itself, but its gold complexes bearing a C10 hydrocarbon chain display a SmA mesophase, whose formation is driven by nanosegregation between molten chains and aromatic parts. The free isocyanide is strongly colored and displays fluorescence in solution associated with the azulene fragment, which is largely diminished upon coordination to the gold fragment.

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“…31,32 The hybrid B3LYP is employed to calculate the UV spectrum of small molecules because the results are closer to the experimental values. [33][34][35][36] The basis set employed in the ADF calculations is triple z plus polarization (TZP) with no frozen core. 37,38 Since the absorption spectral characteristics of the molecule can be obtained by calculating the properties of the molecular structure, single point calculation is selected.…”

Section: Computational Detailsmentioning

confidence: 99%

Ultraviolet Spectral Analysis and Quantitative Detection of Heptafluoroisobutyronitrile (C₄F₇N) in a C₄F₇N–Carbon Dioxide (CO₂) Gas Mixture

et al. 2019

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As an alternative to sulfur hexafluoride (SF6) with great potential for application, heptafluoroisobutyronitrile–carbon dioxide (C4F7N–CO2) gas mixture has been applied in various gas-insulated equipment. The insulation performance of the gas mixture is closely related to the mixing ratio. Therefore, accurate quantification of C4F7N in the C4F7N–CO2 gas mixture has very important engineering significance. At present, there are few reports on the rapid quantitative detection of the concentration of C4F7N in the gas mixture. In this paper, a rapid analytical method for C4F7N concentration based on ultraviolet (UV) absorption spectroscopy is constructed. The UV spectral characteristics of C4F7N molecules are calculated by density functional theory. The appropriate bands that can be detected are determined by analyzing the calculated results. A concentration detection system of C4F7N based on UV absorption spectroscopy is built. Through analysis of the calculated results and experimental results, a quantitative detection method of C4F7N in the C4F7N/CO2 gas mixture is determined. The method can achieve accurate detection of the concentration of the gas mixture in the conventional application range (including 4–10% C4F7N). The coefficient of the determination R2 of the concentration inversion curve reaches 0.999 and the inversion error ratio does not exceed 5%. The related research results provide an important reference for the engineering application of the gas mixture.

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Methodologies for computing UV–VIS spectra and nonlinear properties of azo-azulene derivatives

Cited by 19 publications

References 16 publications

Computations of absorption spectra and nonlinear optical properties of molecules based on anthocyanidin structure

Computations of absorption spectra and nonlinear optical properties of molecules based on anthocyanidin structure

The 2-isocyanoazulene-gold(I) fragment as a versatile element for organometallic dyes and liquid crystals

Ultraviolet Spectral Analysis and Quantitative Detection of Heptafluoroisobutyronitrile (C₄F₇N) in a C₄F₇N–Carbon Dioxide (CO₂) Gas Mixture

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Methodologies for computing UV–VIS spectra and nonlinear properties of azo-azulene derivatives

Cited by 19 publications

References 16 publications

Computations of absorption spectra and nonlinear optical properties of molecules based on anthocyanidin structure

Computations of absorption spectra and nonlinear optical properties of molecules based on anthocyanidin structure

The 2-isocyanoazulene-gold(I) fragment as a versatile element for organometallic dyes and liquid crystals

Ultraviolet Spectral Analysis and Quantitative Detection of Heptafluoroisobutyronitrile (C4F7N) in a C4F7N–Carbon Dioxide (CO2) Gas Mixture

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Ultraviolet Spectral Analysis and Quantitative Detection of Heptafluoroisobutyronitrile (C₄F₇N) in a C₄F₇N–Carbon Dioxide (CO₂) Gas Mixture