Stability of RE（Ⅲ） Complexes with 5－（2＇－Carboxybenzenazo）rhodanine and Its Derivatives

The binary systems of RE3+ with the newly synthesized fluorescent reagent H2L[5(2'-carboxybenzenazo) rhodanine] (RACP), 5-(4'-chloro-2'-carboxybenzenazo) rhodanine (Cl- RACP) and 5-(4'-bromo-2'-carboxybenzenazo) rhodanine (Br-RACP) in 70% ethanol aqueous solutions have been studied by potentiometric titration. The formation constants and distribution of various species al different pH have been determined. The apparent dissociation constants of H2L decrease on the following sequence:RACP>Cl-RACP>Br-RACP, but the cumulative formation constants of the complexes with Nd3+ remain constant. Further investigation on the binary systems of 15 RE elements with RACP. 1gβ110 and 1gβ120 values shows 'tetrad effect', and no complex in the form of ML3 exists in the systems.

ZnO Nanobelts: An Efficient Catalyst for Synthesis of 5-Arylidine-2,4-Thiazolidinediones and 5-Arylidine-Rhodanines

A facile preparation of ZnO nanobelts by chemical precipitation technique and its utility as catalyst in Knoevenagel condensation of 2,4-thiazolidinedione/rhodanine has been described. X-ray diffraction and transmission electron microscopy techniques revealed the formation ZnO nanobelts. Scanning electron microscopic observations indicate that the lengths of nanobelts are ranging from a few hundreds of micrometers to a few millimeters. Its use for the condensation of aldehydes and active methylene compounds under solvent free reaction condition at 90℃ afforded the corresponding products in excellent yields in minute time.

Design, Synthesis, <i>in Vitro</i>Antibacterial Activity, and Docking Studies of New Rhodanine Derivatives

Bacterial infections present a serious challenge to healthcare practitioners due to the emergence of resistance to numerous conventional antibacterial drugs. Therefore, new bacterial targets and new antimicrobials are unmet medical needs. Rhodanine derivatives are known to possess potent antimicrobial activities. In this study, we determined the activity spectrum of a series of new rhodanine derivatives against representative Gram-positive and Gram-negative bacterial strains. Compounds 3a and 5a had the highest activity with minimum inhibitory concentrations in the range of 1.12 - 2.5 μg/mL. Transmission electron microscope results confirmed that activities against bacteria occurred via rupturing of the cell wall. Molecular modeling results suggested that rhodanine derivatives have the potential to irreversibly bind to the penicillin-binding protein (PBP) Ser62 residue in the active site. Thus, our results suggested that these rhodanine derivatives could be potential antibacterial drug candidates with strong activity against Gram-negative bacteria.

Studies of the Chemical Reactivity of a Series of Rhodanine Derivatives by Approaches to Quantum Chemistry

This theoretical chemical reactivity study was conducted using the Density Functional Theory (DFT) method, at computational level B3LYP/6-31G (d). It involved a series of six (06) 5-arylidene rhodanines and allowed to predict the chemical reactivity of these compounds. DFT global chemical reactivity descriptors (HOMO and LUMO energies, chemical hardness, softness, electronegativity) were examined to predict the relative stability and reactivity of rhodanin derivatives. Thus, the compound 6 which has an energy gap between the orbitals of ΔEgap = 3.004 eV is the most polarizable, the most reactive, the least stable, the best electron donor and the softest molecule. Calculation of the local indices of reactivity as well as dual descriptors revealed that the sulfur heteroatom of the Rhodanine ring is the privileged site of electrophilic attack in a state of sp3 hybridization and privileged site of nucleophilic attack in a state of sp2 hybridization.

In Silico Docking of Rhodanine Derivatives and 3D-QSAR Study to Identify Potent Prostate Cancer Inhibitors

The 3VHE protein is considered as a potential target for the treatment of prostate cancer. In order to find new 3VHE inhibitors, pharmacophore models based on the molecular structure of rhodanine derivatives and a three-dimensional quantitative structure-activity relationship model (3D-QSAR) have been developed and validated by different methods. The 3D-QSAR model was evaluated for its predictive performance on a diverse test set containing 18 prostate cancer inhibitors. It presents very interesting internal and external statistical validation parameters (SD = 0.081;R2 = 0.903;Q2 = 0.869;;F = 247.2). This result suggests that the 3D-QSAR combinatorial model can be used to search for new 3VHE inhibitors and predict their potential activity. Based on the combinatorial pharmacophore model, a virtual screening of the Enamine database was performed. Compounds selected after virtual screening were subjected to molecular docking protocols (HTVS, SP, XP and IFD). Twenty new active compounds have been identified and their absorption, distribution, metabolism and excretion (ADME) property calculated using Schr?dinger’s Qikprop module. These results suggest that these new compounds could constitute new chemical starting points for further structural optimization of 3VHE inhibitors.

Determination of silver ion based on the redshift of emission wavelength of quantum dots functionalized with rhodanine

A simple and selective method for the determination of silver ions was developed by utilizing the red- shift in emission wavelength of the core-shell CdSe/Cd5 quantum dots （QDs） functionalized with rhodanine upon the addition of Ag＋. A linear relationship was observed between the shift and the increase in concentration of Ag＋ in the range of 0.0125-12.5 μmol/L. The mechanism of the red-shift was investigated and suggested that the coordination between Ag＋ and rhodanine on the QDs surface caused an increase of particle size, which resulted in the red-shift of the QDs＇ emission wavelength. A detection limit of 2 nmol/L was achieved. The developed method showed superior selectivity and was successfully applied to the determination of silver in environmental samples.

THE CRYSTAL AND MOLECULAR STRUCTURE OF 3-ETHYL-5-(2-(3-ETHYL-2-BENZOTHIAZOLINYLIDENE)-ETHYL(-IDENE))-RHODANINE

3-ethyl-5-(2-(3-ethyl-2-benzothiazolinylidene) ethyl (-idene)) rhodanine is a kind of promising photoelectric material for manufacturing organic solar cell. But its absorption spectrum is rather narrow. The phenomenon that the absorption spectrum of its thin film is a little wider than that of the solution was observed by B. L. Morel.

Tuning the intermolecular interaction of A_(2)-A_(1)-D-A_(1)-A_(2) type non-fullerene acceptors by substituent engineering for organic solar cells with ultrahigh V_(OC) of ~1.2 V

For non-fullerene acceptors(NFAs)with linear A_(2)-A_(1)-D-A_(1)-A_(2) backbone,there are three kinds of possible intermolecular interaction,A_(1)-A_(1),A_(1)-A_(2) and A_(2)-A_(2) stacking.Hence,it is a huge challenge to control this interaction and investigate the effect of intermolecular stacking model on the photovoltaic performance.Here,we adopt a feasible strategy,by utilizing different substituent groups on terminal A2 unit of dicyanomethylene rhodanine(RCN),to modulate this stacking model.According to theoretical calculation results,the molecule BTA3 with ethyl substituent packs via heterogeneous interaction between A_(2) and A_(1) unit in neighboring molecules.Surprisingly,the benzyl group can effectively transform the aggregation of BTA5 into homogeneous packing of A_(2)-A_(2) model,which might be driven by the strong interaction between benzyl and A1(benzotriazole)unit.However,different with benzyl,phenyl end group impedes the intermolecular interaction of BTA4 due to the large steric hindrance.When using a BTA-based D-π-A polymer J52-F as donor according to“Same-A-Strategy”,BTA3-5 could achieve ultrahigh open-circuit voltage(VOC)of 1.17–1.21 V.Finally,BTA5 with benzyl groups realized an improved power conversion efficiency(PCE)of 11.27%,obviously higher than that of BTA3(PCE=9.04%)and BTA4(PCE=5.61%).It is also worth noting that the same trend can be found when using other four classic p-type polymers of P3HT,PTB7,PTB7-Th and PBDB-T.This work not only investigates the intermolecular interaction of A_(2)-A_(1)-D-A_(1)-A_(2) type NFAs for the first time,but also provides a straightforward and universal method to change the interaction model and improve the photovoltaic performance.

基于饶丹宁的有机太阳能电池非富勒烯受体（英文）

近年来,有机太阳能电池非富勒烯受体(NFAs)的研究取得了重大进展,且在叠层器件中实现了超过17%的光电转换效率(PCE).目前,具有线型稠合受体-供体-受体(A-D-A)结构的NFAs因其优异的合成灵活性和高光伏性能而受到了广泛关注.其中,饶丹宁染料是构建这类A-D-A型NFAs的最为常见的吸电子受体单元,且所得单结太阳能电池的PCE已超过10%.尤为重要的是,饶丹宁受体与众所周知的P3HT供体结合时表现出十分优异的相容性,进而获得了7%的PCE.因此,本文总结了饶丹宁非富勒烯受体材料的研究进展,侧重于讨论其分子设计策略,旨在帮助读者更好的理解这类非富勒烯受体的构性关系.