Quercetin 7-rhamnoside from Sorbaria sorbifolia exerts anti-hepatocellular carcinoma effect via DHRS13/apoptotic pathway.

Background: Previous research demonstrated the effects of Sorbaria sorbifolia (SS) in combating hepatocellular carcinoma (HCC). Despite SS's proven efficacy in treating HCC, the precise bioactive constituents contributing to its therapeutic benefits, along with the mechanisms behind them, warrant further exploration.

Purpose: The objective of our study was to illuminate the possible elements, targets, and modulatory pathways employed by specific bioactive components in SS for HCC treatment.

Density Functional Theory Study on the Enhancement Mechanism of the Photocatalytic Properties of the g-CN/BiOBr(001) Heterostructure.

The van der Waals heterostructures fabricated in two semiconductors are currently attracting considerable attention in various research fields. Our study uses density functional theory calculations within the Heyd-Scuseria-Ernzerhof hybrid functional to analyze the geometric structure and electronic structure of the g-CN/BiOBr(001) heterojunction in order to gain a better understanding of its photocatalytic properties. The calculated band alignments show that g-CN/BiOBr can function as a type-II heterojunction.

Frustrated Lewis Acid/Brønsted Base Catalysts for Direct Enantioselective α-Amination of Carbonyl Compounds.

A method for enantioselective direct α-amination reaction catalyzed by a sterically "frustrated" Lewis acid/Brønsted base complex is disclosed. Cooperative functioning of the Lewis acid and Brønsted base components gives rise to in situ enolate generation from monocarbonyl compounds. Subsequent reaction with hydrogen-bond activated dialkyl azodicarboxylates delivers α-aminocarbonyl compounds in high enantiomeric purity.

Direct Mannich-Type Reactions Promoted by Frustrated Lewis Acid/Brønsted Base Catalysts.

Direct Mannich-type reactions that afford both α- and β-amino esters by the reaction of a broad range of carbonyl compounds and aldimines are disclosed. The transformation is promoted by a sterically frustrated Lewis acid/Brønsted base pair, which is proposed to operate cooperatively: Within the catalyst complex, an enolate is generated that then reacts with a hydrogen-bond-activated imine. Noncovalent interactions between reactants and the catalyst provide selectivity and new opportunities for future catalyst design.

A graphene-coupled Bi2WO6 nanocomposite with enhanced photocatalytic performance: a first-principles study.

An experimentally synthesized graphene/Bi2WO6 composite showed an enhancement of the visible-light photocatalytic activity, while the underlying mechanism is not known. Here, first-principles calculations based on density functional theory were performed to explore the various properties of the graphene/Bi2WO6(010) composite aiming at gaining insights into the mechanism of its photocatalytic activity. The stability, electronic properties, charge transfer, and visible-light response were investigated in detail on the Bi2WO6(010) surface coupled with graphene.

Electrical conductivity in two mixed-valence liquids.

Two different room-temperature liquid systems were investigated, both of which conduct a DC electrical current without decomposition or net chemical transformation. DC electrical conductivity is possible in both cases because of the presence of two different oxidation states of a redox-active species. One system is a 1 : 1 molar mixture of n-butylferrocene (BuFc) and its cation bis(trifluoromethane)sulfonimide salt, [BuFc(+)][NTf2(-)], while the other is a 1 : 1 molar mixture of TEMPO and its cation bis(trifluoromethane)sulfonimide salt, [TEMPO(+)][NTf2(-)].

Bridging gold in electron-deficient Al2Au(n)(0/-) and BAlAu(n)(0/-) (n = 1-3) clusters.

The geometrical and electronic structures of the electron-deficient dialuminum aurides Al2Aun(0/-) and hybrid boron-aluminum aurides BAlAun(0/-) (n = 1-3) are systematically investigated based on the density and wave function theories. Ab initio theoretical evidence strongly suggests that bridging gold atoms exist in the ground states of C2v Al2Au(-) ((3)B1), C2v Al2Au ((2)B1), C2v Al2Au2(-) ((2)A1), C2v Al2Au2 ((1)A1), Cs Al2Au3(-) ((1)A'), and D3h Al2Au3 ((2)A1), which prove to possess an Al-Au-Al τ bond. For BAlAun(0/-) (n = 1-3) mixed clusters, bridging B-Au-Al units only exist in Cs BAlAu3(-) ((1)A') and Cs BAlAu3 ((2)A'), whereas Cs BAlAu(-) ((3)A''), Cs BAlAu ((2)A''), Cs BAlAu2(-) ((2)A'), and Cs BAlAu2 ((1)A') do not possess a bridging gold, as demonstrated by the fact that B-Al and B-Au exhibit significantly stronger electronic interaction than Al-Au in the same clusters.

Bridging gold: B-Au-B three-center-two-electron bonds in electron-deficient B(2) Au(n) (-/0) (n = 1, 3, 5) and mixed analogues.

A systematic density functional theory and wave function theory investigation on the geometrical and electronic structures of the electron-deficient diboron aurides B(2) Au n-/0 (n = 1, 3, 5) and their mixed analogues B(2) H(m) Au n- (m + n = 3, 5) has been performed in this work. Ab initio theoretical evidences strongly suggest that bridging gold atoms exist in the ground states of C(2v) B(2) Au(-) ((1) A(1) ), C(2) B(2) Au 3-((1) A), C(2v) B(2) Au(3) ((2) B(1) ), C(2v) B(2) Au 5-((1) A(1) ), and C(s) B(2) Au(5) ((2) A″), which all prove to possess a B-Au-B three-center-two-electron (3c-2e) bond. For B(2) H(m) Au n- (m + n = 3, 5) mixed anions, bridging B-Au-B units appear to be favored in energy over bridging B-H-B, as demonstrated by the fact that the Au-bridged C(2v) B(2) H(2) Au(-) ((1) A(1) ), C(s) B(2) HAu 2- ((1) A'), and C(1) B(2) HAu 4- ((1) A) lie clearly lower than their H-bridged counterparts C(s) B(2) H(2) Au(-) ((1) A'), C(2) B(2) HAu 2- ((1) A), and C(2v) B(2) HAu 4- ((1) A(1) ), respectively.

T(d) B(BO)4(-): a tetrahedral boron oxide cluster analogous to boron hydride T(d) BH4(-).

A density functional theory and wave function theory investigation on the geometrical and electronic structures of B5O4(0/-) clusters has been performed in this work. B5O4(-) anion proves to possess a perfect tetrahedral ground state of T(d) B(BO)4(-) ((1)A1) analogous to BH4(-) with four equivalent -BO terminals around the B center, while B5O4 neutral favors a slightly off-planed C(s) B(BO)4 ((2)A') which contains three -BO terminals and one -O- bridge. An intramolecular BO radical transfer occurs from T(d) B(BO)4(-) to C(s) B(BO)4 when one electron is detached from the anion.