No abstract

We developed a polymer-drug strategy to explore anti-cancer polymers. A series of monomers containing groups with potential anti-cancer activity have been facilely prepared through the Biginelli reaction. These monomers were used to produce water-soluble polymers through convenient radical copolymerization. The resulting polymers are biocompatible and can be directly used to suppress proliferation of different cancer cells without the release of small molecules. Theoretical calculations revealed that Biginelli groups in polymers had strong interaction with the Eg5 protein, which is highly expressed in cancer cells and is closely related to cell mitosis. Subsequent cell experiments confirmed that screened polymer is efficient in inhibiting mitosis in different cancer cells. Our study of exploring functional polymers via the combination of multicomponent reactions and theoretical calculation resulted in promising anti-cancer polymers, which might pave a path for de novo designing of functional polymers and have important implications in the fields of organic, computational, and polymer chemistry.

Transfer integral is a crucial parameter that determines the charge mobility of organic semiconductors, and it is very sensitive to molecular packing motifs. The quantum chemical calculation of transfer integrals for all the molecular pairs in organic materials is usually an unaffordable task, fortunately, it can be accelerated by the data-driven machine learning method now. In this work, we develop machine learning models based on artificial neutral networks to predict transfer integrals accurately and efficiently for four typical organic semiconductor molecules: quadruple thiophene (QT), pentacene, rubrene, and dinaphtho[2,3-b:2',3'-f]thieno[3,2-b]thiophene (DNTT). We test various forms of features and labels and evaluate the accuracy of different models. With the implementation of a data augmentation scheme, we have achieved a very high accuracy with the determination coefficient of 0.97 and mean absolute error of 4.5 meV for QT, and similar accuracy for the other three molecules. We apply these models to studying charge transport in organic crystals with dynamic disorders at 300 K, and obtain the charge mobility and anisotropy in perfect agreement with the brutal force quantum chemical calculation. If more molecular packings representing the amorphous phase of organic solids are supplemented to the dataset, the current models can be refined to study charge transport in organic thin films with polymorphs and static disorders.

SYNOPSISThe micelle-forming monomers of sodium 6-acrylamidocaproate ( Na 6-AAC), sodium 11acrylamidoundecanoate ( Na 11-AAU) , sodium 11-(N-methylacrylamido) undecanoate (Na 11-MAAU) , and sodium 11-(N-ethylacry1amido)undecanoate ( N a 11-EAAU) have been synthesized and polymerized. Except poly ( N a 6-AAC), the molecular weights of the other three poly (sodium acrylamidoalkanoate) s were over lo6. They behave as strong anionic polyelectrolytes in aqueous solutions. Their solution properties, such as viscosity, charge density, and radius of gyration, were investigated. The performance of these anionic polyelectrolytes as coagulant aids in water treatment were assessed by jar test. Poly ( N a 6-AAC) andpoly(Na 11-AAU) were superior to poly(Na 11-MAAU) andpoly(Na 11-EAAU) in terms of flocs settling. All these four anionic polyelectrolytes tested in water treatment are as effective as a commercially available cationic polyamine organic coagulant (Hyperfloc C P 753).

Different transitional-metal dichalcogenides (TMDs) can form lateral heterojunctions by epitaxial growth. TMD heterojunctions exhibit unique optical and electrical properties by seamlessly connecting atoms at the interface. Bilayer (BL) TMDs with nanoscale thicknesses have higher state density, mobility, and room temperature stability than monolayer (ML) TMDs, so they may be more suitable for optoelectronic device applications. However, the synthesis of BL lateral heterojunctions is challenging due to the uncontrolled orientation of the second layer stacking. We report a method to grow lateral heterojunctions of BL TMDs by self-assembly epitaxy. The number of nucleation layers can be controlled by the Mo/S ratio. The BL lateral heterojunctions synthesized by this method are all AB stacking, which effectively avoids the simultaneous existence of vertical and lateral heterojunctions in AA′ stacking. After the alkaline precursor solution is spun, the binding ability of WO 4 2− or MoO 4 2− ions to sulfur atoms is different. Sulfur atoms preferentially combine with MoO 4 2− ions to form MoS 2 , resulting in a lateral heterojunction with a sharp interface. The BL lateral heterojunction has a better photoelectric detector performance than the ML. This work provides a method for the synthesis of BL lateral heterojunctions.