Abstract Bioorthogonal C−H allylation with ample scope was accomplished through a versatile manganese(I)‐catalyzed activation for the late‐stage diversification of structurally complex peptides. The unique robustness manganese(I) catalysis manifold reflected by full tolerance sensitive functional groups, such as iodides, esters, amides, and OH‐free hydroxy thereby setting stage racemization‐free synthesis fused peptide hybrids featuring steroids, drug molecules, natural products,...

Motivated by the superior thermoelectric performance of two-dimensional (2D) materials, in this work, we investigate properties XTe monolayers (X= Ge, Sn, Pb) using first-principles calculation and Boltzmann transport theory.The calculated results show ultra-low lattice thermal conductivities (L) as 1.3, 3.6 4.3 W/mK at 300 K, respectively.Phonon analyses that ultralow L stem from coexistence resonant bonding weak monolayers, well avoided crossing between longitudinal acoustic (LA) phonons...

From π-hole⋯π to σ-hole⋯π bonds between haloperfluorobenzenes and fluoranthene in luminescent cocrystals.

High-effective two-dimensional (2D) solar cells have stimulated people's interest and enthusiasm. In this paper, the photoelectric properties of 2D heterostructures consist WTe2 PtXY (X, Y = S, Se) are studied by using first-principles calculations nonequilibrium Green's function. The calculated results show that constructed type II band alignment semiconductors with good stability, high electron mobility, excellent light absorption. Meanwhile, conversion efficiency (PCE) WTe2/PtSe2...

Abstract Graphene, due to its high optical transparency and tunable conductivity, is commonly used in the design of perfect absorbers. Based on critical coupling theory, we designed a new metasurface structure multi-band absorber consisting silicon dimers, graphene layer, silica dielectric silver layer. This achieves multi band absorption near-infrared, there are three nearly bands at 1138 nm, 1178 1248 each exhibiting over 90% near-uniform absorption. In addition, by varying Fermi level...

A new 2-(2-phenylethyl)chromone, 5,6,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenethyl)-5,6,7,8-tetrahydro-4H-chromen-4-one (1) was isolated from the Chinese eaglewood [Aquilaria sinensis (Lour.) Gilg]. Its structure established by detailed MS and NMR spectroscopic analysis, as well comparison with literature data.

The host cocrystal 1 with a soft-cavity-type structure unit has been assembled by 1,4-diiodotetrafluorobenzene and 4-phenylpyridine N-oxide (PPNO) molecules mainly using the robust C–I···–O–N+ halogen bond. results indicate that cavity capacity to envelope functional guests, Car, Nap, Phe, BhQ molecules, further form host–guest cocrystals 2–5 bonds, hydrogen other weak noncovalent interactions. supramolecular can be adjusted in size or shape certain degree bound guest molecule, reflecting...

The [M4 -Hal]- (M=the title compound; Hal=Cl, Br, and I) complexes were isolated in the form of salts [Et4 N]+ cation characterized by XRD, NMR, UV-Vis, DFT, QTAIM, EDD, EDA. Their stoichiometry is caused a cooperative interplay σ-hole-driven chalcogen (ChB) hydrogen (HB) bondings. In crystal, are connected π-hole-driven ChB; overall, each [Hal]- six-coordinated. ChB, electrostatic interaction dominates over orbital dispersion interactions. UV-Vis spectra M+[Hal]- solutions, ChB-typical...

Pioneering synthetic research by the groups of Grutzmacher and Goicoechea have made possible preparation 2-phosphaethynolates (PCO(-)). The obvious question arises: can progress be toward AsCO(-), SbCO(-), BiCO(-)? Here properties all five anion congeners ECO(-) (E = N, P, As, Sb, Bi) were systematically investigated using ab initio coupled-cluster methods with correlation-consistent basis sets cc-pVXZ (X D, T, Q). These anions exhibit linear structures significant natural bond orbital...

A general strategy for the synthesis of hexahydrodibenzopyrans (HHDBPs) is illustrated in enantioselective total (+)-machaeriol D. In key step, an SN2′ reaction aryl cyanocuprate with a silyl enol ether optically active α,β-epoxycyclohexanone enabled construction four stereocenters natural product high regio- and stereoselectivity (see scheme; R=methoxymethyl). TMS=trimethylsilyl, TBS=tert-butyldimethylsilyl. Supporting information this article available on WWW under...

This article summarizes the recent advance for construction of supramolecular organic frameworks (SOFs) in aqueous media from rationally designed rigid preorganized building blocks.We first introduce research background on design multitopic molecular monomers self-assembly discrete aggregates and polymers.We then describe formation less ordered polymers tritopic monomers.In following section, we show that conjugated triangular blocks have been successfully applied two-dimensional (2D)...

The epidemiologic characteristics of human papillomavirus (HPV) genotypes vary by age, ethnicity, and geographic location, the available data on HPV epidemiological with cytology results in Sichuan province are limited. Our research was conducted from June 2016 to July 2017. A total 10 953 women getting testing were enrolled. Liquid-based cytological histological collected. overall infection rate 24.1% province. prevalence high-risk (hrHPV) 19.9%. For hrHPV genotypes, HPV52 (15.5%) most...

Two-dimensional (2D) materials exhibit enhanced thermoelectric (TE) performance compared to bulk materials, which relies heavily on lattice thermal conductivity. Penta-X2C (X = P, As, and Sb) is a newly predicted 2D material family with promising potential applications in photocatalytic water splitting photovoltaic optoelectronic devices. To achieve combination of TE technologies further boost the energy utilization rate, this paper, we systematically investigate transport penta-X2C family....

One-dimensional coordination polymers [1·2]∞ (two polymorphs) and [12·2]∞ were obtained by cocrystallization of 3,4-dicyano-1,2,5-telluradiazole (1) N,N,N′,N′-tetramethylethane-1,2-diamine (2). In the presence Solv (C6H6, C5H5N, or C4H4S), differently colored, depending on conditions, {[12·2]·Solv}∞ clathrates isolated: products synthesized in light green, whereas those dark yellow. {[12·2]·Solv}∞, molecules occupy cavities formed methyl groups 2. With pyridazine, 1·(1,2-C4H4N2)2 discrete...

The first example of catalytic asymmetric 1,2-addition arylboronic acids to heteroaryl α-ketoesters has been developed for the highly efficient and enantioselective synthesis quaternary carbon-containing heteroaromatic α-hydroxy esters. reaction works well with a variety including 3-indoleglyoxylates, 3-benzofuranglyoxylates 3-benzothiopheneglyoxylates under very mild conditions, affording corresponding products in moderate good yields high enantiomeric excesses (up 97%).

Efficient approaches with high precision are essential for understanding the formation and stability of noncovalent interaction complexes. Here, 21 complexes involving π‐system selected grouped in three subsets according to ETS–NOCV method: dispersion‐dominated, electrostatic‐dominated, mixed. We mainly focus on examining performance random‐phase approximation (RPA) these π systems. The tested RPA‐based method includes standard RPA its variants including related single excitations (SEs),...

The binding energy is of great importance in understanding the formation and stability noncovalent interactions. However, determination with high precision efficiency medium- long-range interactions still challenging for quantum chemistry. Here, we assess performance random-phase approximation (RPA), a fully non-local fifth-rung Jacob ladder functional, determining cation-π systems (cation = Li+, Na+, Be2+, Mg2+, Al+, NH4+; π C6H6), which, to best our knowledge, has not been investigated....

The challenge motivating this paper is to induce, by chemical substitution, a silylyne, SiR, or congeneric carbyne, CR, adopt the high-spin quartet rather than low-spin doublet as its ground state. difficulty seen in preference for of parent SiH (doublet-quartet energy difference ∼39 kcal/mol, favoring doublet) CH (∼17 kcal/mol). Strategies having state parallel those silylenes and carbenes: greater electropositivity (σ-donation) π-acceptance single substituent favor electronegativity trend...

Power quality and neutral section are two technical problems that hinder the development of electrified railway to high-speed heavy railway. The co-phase power supply technology is one best ways solve these problems. At present, a V type connection traction transformer widely used in frequency single-phase AC system, especially In this paper, new system for based on proposed. One winding as main channel, three ports compensation ports. Neutral no longer set with substation, train...

Research on 2Ch⋯2N (Ch = S, Se, Te) square chalcogen interaction has attracted extensive attention in recent years. By search of the Crystal Structure Database (CSD), structures with interactions were widely found. Herein, dimers 2,1,3-benzothiadiazole (C6N2H4S), 2,1,3-benzoselenadiazole (C6N2H4Se) and 2,1,3-benzotelluradiazole (C6N2H4Te) from CSD chosen to construct a bond model. The their adsorption behavior Ag(110) surfaces have been systematically studied using first principles....

Embedding M–N–B hybrid triad moieties in the BPN monolayer enhances adsorption performance for intermediates through secondary bonding interactions.