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The examination of molecular structure properties of 4,4′-oxydiphthalonitrile compound: combined spectral and computational analysis approaches
摘要： The synthesis process, X-ray diffraction analysis of its single crystal form and the structural properties of the 4,4'-oxydiphthalonitrile compound by Fourier transform infrared, nuclear magnetic resonance and ultraviolet-visible spectral methods were reported in this study. Density functional theory studies of the compound were carried out by designed modeling with the Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional and 6-311G(d,p) basis set. Some molecular structure parameters obtained theoretically were compared with those obtained from the crystallographic analysis. Vibrational modes and wavenumbers with the aid of the potential energy distribution analysis, carbon and proton chemical shift values with diversified approaches and absorption wavelengths using Time-Dependent Density Functional and Conductor-Like Polarizable Continuum Model in different solvent media were examined theoretically. The compatibility of spectral and theoretical results was evaluated by examining the correlation coefficients. In addition, the frontier molecular orbitals energies, global reactivity parameters, molecular electrostatic potential map, the potential for non-linear optical material and some thermodynamic parameters at different temperature values of the 4,4'-oxydiphthalonitrile compound were investigated at the same theoretical level.
关键词： DFT,phthalonitrile,FT-IR,NMR,UV-Vis
更新于2025-09-23 15:22:29
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Novel 4,4′-Fluoresceinoxy Bisphthalonitrile Showing Aggregation-Induced Enhanced Emission and Fluorescence Turn off Behavior to Fe3+ Ions
摘要： A novel 4,4′-fluoresceinoxy bisphthalonitrile FPN is synthesized from fluorescein and 4-nitrophthalonitrile by aromatic nucleophilic ipso nitro substitution reaction. The structure of FPN constitutes phthalonitrile-fluorescein-phthalonitrile, acceptor-donor-acceptor, A-D-A form and the solvatochromic study of newly synthesized compound FPN was done in hexane, cyclohexane, CHCl3, DCM, DMF, acetonitrile, ethanol and in methanol. The aggregation behavior of FPN was investigated in good-poor solvent mixture DMF-water in various proportions and the molecule was found to be exhibiting Aggregation Induced Emission Enhancement AIEE for volume percentage of water beyond 50% with a significant hypsochromic shift of 70 nm in the emission maxima from 458 to 388 nm. This phenomenon is termed as Aggregation Induced Blue Shifted Emission Enhancement AIBSEE and was reported in substituted phthalonitrile for the first time. The chemo sensing activity of FPN with various transition metal ions also has been checked by fluorescence spectroscopy where the new molecule FPN exhibited fluorescence turn OFF behaviour towards Fe3+ ion in acetonitrile-methanol ACN-MeOH solution. The binding stoichiometry of FPN with Fe3+ was verified by Job’s plot analysis and Density Functional Theory DFT-B3LYP computational methodology by using Gaussian 09 software.
关键词： Fe3+ ion,Substituted phthalonitrile,4,4′-fluoresceinoxy bisphthalonitrile FPN,Chemo sensing,Aggregation induced blue shifted emission enhancement AIBSEE
更新于2025-09-23 15:22:29
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Influence of 4-[(E)-(4′-Heptyloxyphenyl)diazenyl]phthalonitrile on the Properties of a Cyanobiphenyl Liquid Crystal Mixture
摘要： The mesomorphic properties of 4-[(E)-(4'-heptyloxyphenyl)diazenyl]phthalonitrile (7O-AB-CN2) were studied by polarization microscopy and DSC method. Liquid crystalline phase formation was observed over a broad temperature range of 92 to 181°C. The influence of 7O-AB-CN2 on the mesomorphic, dielectric, and optical properties of a liquid crystalline mixture of n-alkyloxycyanobiphenyls was examined. Enhancement of the dielectric anisotropy of the mesomorphic composition due to high polarity of 7O-AB-CN2 and its effective inclusion into the liquid crystalline matrix was revealed.
关键词： dielectric anisotropy,cyanobiphenyls,birefringence,liquid crystals,phthalonitrile,azobenzenes
更新于2025-09-23 15:21:21
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Phthalonitrile-based bipolar host for efficient green to red phosphorescent and TADF OLEDs
摘要： A bipolar host material named 4-(9H-carbazol-9-yl)phthalonitrile (CzPN) was developed by combining carbazole and phthalonitrile as donor and acceptor units, respectively. The introduction of the phthalonitrile unit realized a relatively small energy gap of 3.00 eV as well as a deep lowest unoccupied molecular orbital level of ?2.72 eV. The characterization of carrier-only devices demonstrated the bipolar charge transporting property of CzPN. With a triplet energy of 2.70 eV, CzPN was investigated as host in green, yellow, and red phosphorescent organic light-emitting diodes (PhOLEDs) and green thermally activated delayed fluorescence (TADF) devices. A low turn-on voltage of 2.8 V was achieved by all the four diodes. Both PhOLEDs and TADF devices exhibited high external quantum efficiency values over 20% with relatively small efficiency roll-offs. These findings demonstrate that CzPN is an excellent host material for both phosphorescent and TADF emitters, and phthalonitrile is a promising unit to develop universal host materials.
关键词： Phthalonitrile,Bipolar host,Phosphorescent organic light-emitting diode,Thermally activated delayed fluorescence
更新于2025-09-12 10:27:22