Prediction of electronic density of states in guanine-TiO2 adsorption model based on machine learning

Deleted Journal, Год журнала: 2024, Номер 1, С. 100008 - 100008

Опубликована: Июнь 2, 2024

The electronic density of states is a property the material that extensively used in quantum systems condensed matter physics. It refers to energy level electrons solid crystal. One most current ways compute it by Density Functional Tight Binding (DFTB), given geometry material. Nevertheless, this computation could be very computationally demanding, although applied some materials with reduced number atoms. This paper presents method deduce states, which based on neural network, thus, almost linear respect atoms Specifically, we have our metal oxide structure interacting nucleic base guanine. We focused stoichiometric and O-defective anatase TiO2 (101) surfaces. data set needed train network has been obtained DFTB+ numerical solver an initial molecular model, computed track time-dependent their associated states. validated predicted deduced DFTB tends similar, opening door other computations such introducing process generating analysis.

Язык: Английский

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Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines

Chemical Science, Год журнала: 2024, Номер 15(33), С. 13405 - 13414

Опубликована: Янв. 1, 2024

Amines are one of the most prevalent functional groups in chemistry.

Язык: Английский

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Divalent Organo‐Bimetallic Chelates of Poly‐Dentate O,N,O‐dihydrazone Ligand as Effective Agents for Antitumor and Antimicrobial Assays, Interacting Modes With DNA

Applied Organometallic Chemistry, Год журнала: 2024, Номер 39(1)

Опубликована: Дек. 26, 2024

ABSTRACT Substituted hydrazones and dihydrazones, as polydenatate ligand, reported high coordination chemical behavior towards numerous transition metals of different oxidation states for alternated applicable interest. Therefore, with a facile condensed reaction the salicylaldehyde tartric dihydrazide, chelated tartrato‐dihydrazone ligand (H 2 Ltz) was formed. The coordinated features H Ltz versus two divalent metal ions Cu (II) Ni were assumed to form new bimetallic‐organic framework complexes, assigning triagonal bipyramidal tetrahedral geometries (CuLtz NiLtz, respectively). Their structural elucidating determined within analytical tools spectroscopically. effectiveness growth inhibition Ltz, CuLtz, NiLtz against six named bacterial fungal series, three human cancer cell lines examined discovering reactive role central M in CuLtz respectively. binding character calf thymus DNA, that is, estimated based on variation viscometric/spectrophotometric features. bimetallic‐chelates represented more distinguished inhibitive attitudes than regarded one zones (mm) half‐inhibited concentration ( IC 50 , μM) studied microbes tumor cells, examination action DNA approved according enhanced viscosity electronic spectral changes. Also, constants (14.09, 15.09, 16.12 10 7 mol −1 dm 3 ), Gibb's free energy (−42.06, −45.23, −46.41 kJ chromism (mainly hypo modes) are assigned estimate modes. Rewardingly, MLtz displayed modified regarding their hydrophobicity/lipophilicity.

Язык: Английский

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C3-Symmetric tris(binaphthyl) phosphite ligands: Correlation of structural properties with performance in enantioselective palladium and gold catalysis

Polyhedron, Год журнала: 2024, Номер 253, С. 116903 - 116903

Опубликована: Фев. 19, 2024

Язык: Английский

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Combinatorial high throughput methodologies: the potentials in heterogeneous catalysts synthesis, screening and discovery—a review

Bulletin of the National Research Centre/Bulletin of the National Research Center, Год журнала: 2024, Номер 48(1)

Опубликована: Фев. 28, 2024

Abstract Background Catalysis represents a critical field that greatly contributes to human living, technology, economic growth and the environment. Compact catalysts have frequently been applied in manufacturing range of substances fuels, thus essentially subsidising income good living. Catalysts offer significant ecological profits, such as catalytic transformers, fuel cell chemical production environmental cleaning automobiles. Still, use is anticipated raise due need discover ecologically responsive pathways affordable products. Main body abstract Since its discovery, catalysis has played vital role fields, from industrial production, sustainable energy strategy pharmaceutical industry. The discovery mark aspect chemistry raising for greater output plus effectiveness industry cleaner production. Despite their importance, invention remained challenge it relied on trial-and-error tactics. Customarily, were developed using various tiresome, time-wasting usually one-at-a-time techniques characterised screened activity modified until no extra improvements necessary. However, with advancement science catalyst made more accessible faster through combinatorial techniques. Combinatorial experimentation technologies are fast emerging includes formulation creation combination material libraries parallel screening particular or physical characteristics concern general economical compelling style. These heterogeneous essential quick improving available ones. rapid optimisation ones attract much interest. Short conclusion present review uncovers development, progress, history some applications. latest developments challenges associated high throughput synthesising, optimising, discovering discussed. A approach potential promising.

Язык: Английский

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Rhenium Alkyne Catalysis: Sterics Control the Reactivity

Inorganic Chemistry, Год журнала: 2024, Номер 63(13), С. 5842 - 5851

Опубликована: Март 20, 2024

Metathesis reactions, including alkane, alkene, and alkyne metatheses, have their origins in the fundamental understanding of chemical reactions development specialized catalysts. These stand as transformative pillars organic chemistry, providing efficient rearrangement carbon-carbon bonds enabling synthetic access to diverse complex compounds. Their impact spans industries such petrochemicals, pharmaceuticals, materials science. In this work, we present a detailed mechanistic study Re(V) catalyzed metathesis through density functional theory calculations. Our findings are agreement with experimental evidence from Jia co-workers unveil critical factors governing catalyst performance. work not only enhances our but also contributes broader landscape catalytic processes, facilitating design more selective transformations synthesis.

Язык: Английский

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Recent advances of machine learning applications in the development of experimental homogeneous catalysis

Artificial Intelligence Chemistry, Год журнала: 2024, Номер 2(1), С. 100068 - 100068

Опубликована: Апрель 27, 2024

Язык: Английский

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Access to Secondary Amines through Hydrogen Autotransfer Reaction Mediated by KO^tBu

European Journal of Organic Chemistry, Год журнала: 2023, Номер 27(11)

Опубликована: Дек. 18, 2023

Abstract We report herein an N ‐alkylation reaction of amines with alcohols through a hydrogen autotransfer reaction. Unlike other catalytic systems containing transition metals or additives, potassium tertiary butoxide was found to be unique and effective catalyst for synthesizing secondary amines. The role the K + ion intermediates were studied under control experiments by theoretical calculations. general tolerates series functional groups, providing convenient method synthesize ‐alkylated compounds.

Язык: Английский

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KO^tBu Mediated Alcohol Dehydrogenation Strategy: Synthesis of 2‐Aryl Quinazolinones

ChemistrySelect, Год журнала: 2024, Номер 9(11)

Опубликована: Март 12, 2024

Abstract Herein we report an atom‐economical, transition metal‐free method for synthesizing 2‐aryl quinazolinones through a cascade annulation of 2‐amino benzamide and benzyl alcohol. The reaction proceeds via KO t Bu‐mediated acceptorless alcohol dehydrogenation pathways. procedure tolerates wide variety functional groups provides convenient the synthesis quinazolinones. Mechanistic insights by experiments DFT calculations lead to unveil mechanism.

Язык: Английский

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Synthesis, Resolution, and Absolute Configuration of a Phosphine-Based Hemicryptophane Cage with an Endo Phosphorus Lone Pair and Formation of the Corresponding Gold Complex

The Journal of Organic Chemistry, Год журнала: 2024, Номер 89(7), С. 4741 - 4748

Опубликована: Март 25, 2024

The synthesis, characterization, and chiroptical properties of a new class hemicryptophanes combining phosphine moiety cyclotriveratrylene unit are reported. synthesis was short efficient. racemic mixture the cage resolved by chiral high-performance liquid chromatography (HPLC), giving access to enantiopure molecular cages, whose absolute configurations could be assigned electronic circular dichroism (ECD) spectroscopy. These phosphines were then reacted with gold in order make corresponding complexes. X-ray structure reveals an endohedral functionalization metal entrapped heart cavity, leading Vbur 58%. Moreover, chirality found control arrangement aryl group linked phosphorus atom, located at opposite side cavity.

Язык: Английский

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