- Synthesis, crystal structure and electronic applications of monocarboxylic acid substituted phthalonitrile derivatives combined with DFT studies
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Monocarboxylic acid substituted phthalonitrile derivatives (PN1 and PN2) have been synthesized and their molecular geometries and hydrogen bond interactions investigated with single cystal X-ray diffraction analysis. PN1-a and PN2 crystal structures linked by a pair of O–H?O hydrogen bonds form classical carboxylic acid inversion dimers, whilst PN1-b crystal structure stabilized by classical O–H?O and O–H?N hydrogen bonding interactions. Spectral characterizations of PN1-a and PN2 structures have been performed by FT-IR, 1H-13C NMR and UV-Vis techniques. Molecular structure optimization and structural properties of PN1 and PN2 in the forms of monomer and dimer have been studied with the DFT approach, B3LYP functional and 6-311++G(d,p) basis set. The effects of dimeric forms of structures on geometrical and spectral parameters have been evaluated together with the values of monomeric forms and experimental ones. Concepts specific to electronic absorption spectra such as absorption wavelengths and major contributions to electronic transitions and FMOs energy values have been determined by TD-DFT approach. Some reactivity properties of the monomer PN1-a and PN2 structures have been evaluated through global, local parameter values and MEP visuals. It was shown that PN2 monomer structure which has both a low HOMO-LUMO energy gap (ΔE=3.83 eV) and a higher chemical softness value (S=0.52 eV?1) is more reactive than PN1-a monomer. The potentials of being nonlinear optical (NLO) material and some thermodynamic parameters that are thought to contribute to their structural properties have been determined theoretically for PN1-a and PN2 monomeric forms. Furthermore, it is determined that PN2 has superior properties compared to PN1 based on the electrical characterization of the compounds.
- Tun?, Gülenay,Can?mkurbey, Betül,Dedeo?lu, Burcu,Zorlu, Yunus,Ery?lmaz, Serpil,Gürek, Ay?e Gül
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- OBSCURANT COMPOSITIONS
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An enhanced pyrotechnic composition including an obscurant, a fuel, an oxidizer, and a nonivamide-cyclic anhydride adduct.
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Paragraph 0056
(2018/02/13)
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- An expedient and convenient approach for one-pot synthesis of 1H-isoindole-1,3(2H)-diones
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An easy and expedient method for the one-pot synthesis of 1H-isoindole-1,3(2H)-diones has been developed by the reaction of the corresponding cyclic anhydrides with guanidinium chloride as a nitrogen source in the presence of FeCl3 as a catalyst under mild reaction conditions.
- Ekhtiari, Zeinab,Havasi, Forugh,Nikpour, Farzad
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p. 941 - 944
(2016/10/13)
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- Dye-sensitized solar cell and photoelectric conversion element and a phthalocyanine pigment used phthalocyanine dye
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PROBLEM TO BE SOLVED: To provide a novel dye broad in the absorption wavelength range in the near infrared region and good in the phtoelectric conversion efficiency, and a photoelectric conversion device and a dye-sensitized solar cell using the same.SOLU
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Paragraph 0052; 0053
(2017/06/02)
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- Visible photostability of some ruthenium and platinum phthalocyanines in water and in the presence of organic substrates
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Water-soluble, metal-tetrasubstituted phthalocyanines (-SO3H, MPcS and -COOH, MPcC) of platinum and ruthenium were synthesized and their photostability to visible light irradiation was determined. For the ruthenium phthalocyanines, the characte
- Carchesio, Manuela,Tonucci, Lucia,D'Alessandro, Nicola,Morvillo, Antonino,Boccio, Piero Del,Bressan, Mario
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experimental part
p. 499 - 508
(2011/03/18)
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- A facile and convenient synthesis of 1H-isoindole-1,3(2H)-diones
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A facile synthesis of 1H-isoindole-1,3(2H)-diones (3a-h) has been developed by the reaction of the corresponding anhydrides (1a-h) with potassium cyanate (4a) or sodium thiocyanate (4b). The reactions were carried out in neutral media under reflux or under microwave irradiation without use of catalyst. Good to excellent yields of the products were obtained in high purity with very simple work-up.{A figure is presented}.
- Nikpour, Farzad,Kazemi, Samira,Sheikh, Davood
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p. 1559 - 1564
(2007/10/03)
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- A new versatile linker for the solid-phase synthesis of secondary amines
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A novel linker for the solid-phase synthesis of secondary amines based on an intramolecular cyclization was developed. The linker allows for a stepwise built-up of the secondary amines on the support. The feasibility was demonstrated in the parallel synthesis of a small set of different secondary amines.
- Glatz, Heiko,Bannwarth, Willi
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p. 149 - 152
(2007/10/03)
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- Substituted 4-phthalimidocarboxanilides as inhibitors of purine salvage phosphoribosyltransferases
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The use of certain heterocyclic derivatives for treating parasitic protozoa infections in mammals, in particular bovine trichomoniasis and giardiasis, is disclosed.
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- Phthalimide resin reagent for efficient mitsunobu amino-dehydroxylation
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A phthalimide-containing resin has been designed and prepared from trimellitic anhydride. It provides an efficient route to primary amines from corresponding alcohols via Mitsunobu coupling with subsequent hydrazine- induced cleavage.
- Aronov, Alex M.,Gelb, Michael H.
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p. 4947 - 4950
(2007/10/03)
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