- Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives
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All dyes conduct but at different degrees of absorption; it is interesting to study the degree of conductivity and absorptivity of novel reactive azo-dyes in respect to dye-sensitized solar cells (DSSCs) to ascertain their viability for such applications. In this study, four novel reactive azo-dyes were experimentally synthesized fromp-aminobenzaldehyde, 4-amino-3-nitrobenzaldehyde, and aniline through series of condensation and coupling reactions. The various functional groups, molecular connectivities, and molecular weight of the various fragments of the synthesized dyes were elucidated using the GC-MS, FT-IR, UV-vis, and NMR respectively. The experimentally determined structures were modeled and investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approaches to computationally compute the electronic structure properties, reactivity, absorption and solvatochromism in four different phases: gas, ethanol, acetone, and water, and the photovoltaic properties for possible applications in dye-sensitized solar cells (DSSCs). By comparing the HOMO (EH) and the LUMO (EL) energies from the results obtained demonstrates that dye D has the highestELenergy value of ?2.48 eV with a relatively lowestEHenergy value of ?5.63 eV such that it lies underneath the conduction band edge of TiO2which is necessary to enable charge regeneration. Pi-electron delocalization was observed from the natural bond orbital (NBO) calculations between the different aromatic rings with dye B and A having the relatively highest and least second-order stabilization energies between σ* → σ* and LP* → LP interacting orbitals respectively. It is also observed in all the solvents that the Gibbs free energy of injection (ΔGinject) is greater than 0.2 eV and hence, all the studied azo structures in the four phases provided efficient electron injection and light harvesting efficiency (LHE), however, the value of ΔGinjectfor dyes B and D is greatest in all the four phases and thus, provided the highest electron injection of all the dyes. From the fact-findings of quantum theory of atoms-in-molecules (QTAIM), dyes A and C have extra-stability due to their relatively high numbers of intramolecular H-bond interactions along with some additional intra-atomic bonding between atoms within the studied compounds. Hence, all the four dyes are good for DSSCs applications.
- Louis, Hitler,Onyebuenyi, Izubundu B.,Odey, Joseph O.,Igbalagh, Azuaga T.,Mbonu, MaryJane T.,Eno, Ededet A.,Pembere, Anthony M. S.,Offiong, Offiong E.
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p. 28433 - 28446
(2021/09/15)
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- Agile Detection of Chemical Warfare Agents by Machine Vision: a Supramolecular Approach
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The supramolecular detection by image analysis of a simulant chemical warfare agent on a solid device containing a selective molecular sensor based on a BODIPY scaffold is reported. The recognition properties were investigated in solution, demonstrating h
- Tuccitto, Nunzio,Catania, Gaetano,Pappalardo, Andrea,Trusso Sfrazzetto, Giuseppe
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p. 13715 - 13718
(2021/08/23)
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- Heterocycle type derivative and preparing method and pharmaceutical application thereof
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The invention relates to a novel heterocycle type derivative, a preparing method thereof, a medicine composition containing the derivative and application of the heterocycle type derivative as therapeutic agent, particularly an FGFR4 inhibitor. The preferable compound has a good inhibiting effect on FGFR4.
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- Pyrimidine derivatives as well as preparation method and medical applications thereof
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The invention relates to pyrimidine derivatives as well as a preparation method and medical applications thereof, in particular to pyrimidine derivatives shown as a general formula (I) in the description, a preparation method and medicinal salts thereof and applications of the pyrimidine derivatives and the medicinal salts as therapeutic agents, especially as FGFR4 (fibroblast growth factor receptor 4) kinase inhibitors. Definitions of substituent groups in the general formula (I) are the same as those in the description.
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- PYRIMIDINE FGFR4 INHIBITORS
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Provided herein are compounds of Formula I useful as FGFR4 inhibitors, as well as methods of use of the same.
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- 4-Phenyl-5-Oxo-1,4,5,6,7,8,- Hexahydroquinoline Derivatives as Medicaments for the Treatment of Infertility
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The invention relates to a 4-phenyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline derivative according to Formula (I), wherein the substituents are defined as in the description, or a pharmaceutically salt thereof. The compounds of this invention are potent FSH receptor activators and may be used for treating fertility disorders in e.g. controlled ovarian hyperstimulation and IVF procedures.
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Page/Page column 26
(2009/01/20)
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- Highly selective colorimetric sensor for cysteine and homocysteine based on azo derivatives
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A simple colorimetric method for the determination of cysteine and homocysteine has been developed. The reaction of the azo dyes containing an aldehyde group with cysteine or homocysteine afforded very stable derivatives thiazolidines or thiazinanes under
- Zhang, Dengqing,Zhang, Meng,Liu, Zhiqiang,Yu, Mengxiao,Li, Fuyou,Yi, Tao,Huang, Chunhui
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p. 7093 - 7096
(2007/10/03)
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- 4-PHENYL-5-OXO-l,4,5,6,7,8-HEXAHYDROQUINOLINE DERIVATIVES AS MEDICAMENTS FOR THE TREATMENT OF INFERTILITY
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The invention relates to a 4-phenyl-5-oxo-l,4,5,6,7,8-hexahydroquinoline derivative according to Formula (I), wherein the substituents are defined as in the description, or a pharmaceutically salt thereof. The compounds of this invention are potent FSH receptor activators and may be used for treating fertility disorders in e.g. controlled ovarian hyperstimulation and IVF procedures.
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Page/Page column 43
(2008/06/13)
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- Metalloporphyrin and heteropoly acid catalyzed oxidation of C=NOH bonds in an ionic liquid: Biomimetic models of nitric oxide synthase
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Water soluble iron(III) porphyrins and phosphotungstic acid in an ionic liquid are effective catalysts for the H2O2 mediated oxidation of the CNOH bond in N-hydroxyarginine and other oximes. The carbonyl compounds generated as the oxidation products can be easily isolated from the reaction media. These systems serve as biomimetic models of nitric oxide synthase (NOS) and the catalyst immobilized in an ionic liquid can be easily recycled and reused.
- Jain, Nidhi,Kumar, Anil,Chauhan, Shive M.S.
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p. 2599 - 2602
(2007/10/03)
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- Colorimetric detection of chemical warfare simulants
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Two simple chromogenic indicators (4) and (5), containing different supernucleophilic moieties, have been synthesized. Upon phosphorylation with two chemical warfare agent (CWA) simulants, a hypsochromic shift of approximately 50 nm is observed in an NaOH
- Wallace, Karl J.,Morey, Jeroni,Lynch, Vincent M.,Anslyn, Eric V.
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p. 1469 - 1474
(2007/10/03)
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- FLUORESCENT PROBES
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A compound represented by the formula (I) wherein R1 and R2 represent amino groups that substitute at adjacent positions on the benzene ring, wherein one of the amino groups may have one alkyl group; R3 and R4 r
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Page/Page column 7
(2008/06/13)
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- Highly Sensitive Fluorescence Probes for Nitric Oxide Based on Boron Dipyrromethene Chromophore - Rational Design of Potentially Useful Bioimaging Fluorescence Probe
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Boron dipyrromethene (BODIPY) is known to have a high quantum yield (φ) of fluorescence in aqueous solution but has not been utilized much for biological applications, compared to fluorescein. We developed 8-(3,4-diaminophenyl)-2,6-bis(2-carboxyethyl)-4,4
- Gabe, Yu,Urano, Yasuteru,Kikuchi, Kazuya,Kojima, Hirotatsu,Nagano, Tetsuo
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p. 3357 - 3367
(2007/10/03)
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