ACS Organic & Inorganic Au最新文献_第2页

Ligand-Free Cerium-Catalyzed Decarboxylative Fluorination of Carboxylic Acids. 无配体铈催化羧酸脱羧氟化反应。

IF 3.3

ACS Organic & Inorganic Au Pub Date : 2025-04-23 eCollection Date: 2025-06-04 DOI: 10.1021/acsorginorgau.5c00024

Maham Azhar, Tianyou Peng, Osama El-Sepelgy

引用次数: 0

Ligand-Free Cerium-Catalyzed Decarboxylative Fluorination of Carboxylic Acids 无配体铈催化羧酸脱羧氟化反应

IF 3.3

ACS Organic & Inorganic Au Pub Date : 2025-04-23 DOI: 10.1021/acsorginorgau.5c0002410.1021/acsorginorgau.5c00024

Maham Azhar, Tianyou Peng and Osama El-Sepelgy*,

引用次数: 0

Photochemical Functionalization of 4‑Diazoisoquinoline-1,3(2H,4H)‑diones and Their 1‑Sulfoxide Analogues. 4 -重氮异喹啉-1,3(2H,4H) -二酮及其1 -亚砜类似物的光化学功能化。

IF 3.3

ACS Organic & Inorganic Au Pub Date : 2025-03-24 eCollection Date: 2025-06-04 DOI: 10.1021/acsorginorgau.5c00017

Joseph P Milton, Dorota Gryko

引用次数: 0

Photochemical Functionalization of 4-Diazoisoquinoline-1,3(2H,4H)-diones and Their 1-Sulfoxide Analogues 4-重氮异喹啉-1,3(2H,4H)-二酮及其1-亚砜类似物的光化学功能化

IF 3.3

ACS Organic & Inorganic Au Pub Date : 2025-03-24 DOI: 10.1021/acsorginorgau.5c0001710.1021/acsorginorgau.5c00017

Joseph P. Milton, and , Dorota Gryko*,

引用次数: 0

The Acidity of Weak NH Acids: Expanding the pK _a Scale in Acetonitrile. 弱 NH 酸的酸度：扩大乙腈中的 pK a 范围。

IF 3.3

ACS Organic & Inorganic Au Pub Date : 2025-03-13 eCollection Date: 2025-04-02 DOI: 10.1021/acsorginorgau.4c00095

Märt Lõkov, Carmen Kesküla, Sofja Tshepelevitsh, Marta-Lisette Pikma, Jaan Saame, Dmitri Trubitsõn, Tõnis Kanger, Ivo Leito

{"title":"The Acidity of Weak NH Acids: Expanding the pK a Scale in Acetonitrile.","authors":"Märt Lõkov, Carmen Kesküla, Sofja Tshepelevitsh, Marta-Lisette Pikma, Jaan Saame, Dmitri Trubitsõn, Tõnis Kanger, Ivo Leito","doi":"10.1021/acsorginorgau.4c00095","DOIUrl":"10.1021/acsorginorgau.4c00095","url":null,"abstract":"Nitrogen heterocycles and aromatic amines are well-known and widely used compounds that are usually not seen as acids, although in organic solvents like acetonitrile (MeCN) or dimethyl sulfoxide (DMSO) their acidic properties can be observed. In this work, the acidities (pK a values) of 37 such weak NH acids were determined in acetonitrile and presented together with computational gas-phase acidities and literature pK a values in DMSO. In the course of the work the weakest acids range (from pK a 29 upward) of the MeCN acidity scale has been revised and expanded to around 33.5 by adding 31 compounds in that specific region and the span of experimental pK a values in MeCN is now more than 30 orders of magnitude. The relations between the structure and acidity of a selection of the studied compounds have been investigated in MeCN and DMSO. The measured pK a values in MeCN and the gathered pK a values in DMSO were used for a correlation analysis between the two solvents and for assessing the quality of pK a conversion equations. A number of pK a values have been predicted in MeCN from pK a values in DMSO via the correlation analysis and pK a conversion equations.","PeriodicalId":29797,"journal":{"name":"ACS Organic & Inorganic Au","volume":"5 2","pages":"144-155"},"PeriodicalIF":3.3,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11969276/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143796480","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The Acidity of Weak NH Acids: Expanding the pKa Scale in Acetonitrile 弱NH酸的酸性：扩大乙腈中的pKa垢

IF 3.3

ACS Organic & Inorganic Au Pub Date : 2025-03-13 DOI: 10.1021/acsorginorgau.4c0009510.1021/acsorginorgau.4c00095

Märt Lõkov*, Carmen Kesküla, Sofja Tshepelevitsh, Marta-Lisette Pikma, Jaan Saame, Dmitri Trubitsõn, Tõnis Kanger and Ivo Leito,

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引用次数: 0

Mechanistic Study on Copper- and Silver-Catalyzed Hydroboration of Internal Alkynes: A DFT Study. 铜和银催化内炔氢硼化反应机理的DFT研究。

IF 3.3

ACS Organic & Inorganic Au Pub Date : 2025-03-11 eCollection Date: 2025-06-04 DOI: 10.1021/acsorginorgau.5c00004

Ivanna G R Juliani Costa, Patrick R Batista, Marcelo T de Oliveira, Ataualpa A C Braga

{"title":"Mechanistic Study on Copper- and Silver-Catalyzed Hydroboration of Internal Alkynes: A DFT Study.","authors":"Ivanna G R Juliani Costa, Patrick R Batista, Marcelo T de Oliveira, Ataualpa A C Braga","doi":"10.1021/acsorginorgau.5c00004","DOIUrl":"10.1021/acsorginorgau.5c00004","url":null,"abstract":"The present study employs DFT calculations and the independent gradient model (IGM) approach to investigate a mechanism study of the hydroboration reaction of internal alkynes catalyzed by Ag-(I)-IMes and Cu-(I)-IMes complexes. A detailed analysis of the mechanism's steps revealed that Cu-(I)-IMes exhibits superior efficiency, showing a more favorable energy pathway than Ag-(I)-IMes. The IGM method was crucial for quantifying molecular interactions, highlighting essential differences in binding forces between catalysts and substrates throughout the catalytic steps. For Cu-(I)-IMes, the migratory insertion step (TS1) demonstrated a barrier 2.5 times lower than its Ag-(I)-IMes counterpart. Additionally, the protonation step (TS2) exhibited lower energy for Cu-(I)-IMes compared to Ag-(I)-IMes, indicating a more efficient formation of the desired β-product. The results also suggest that Cu-(I)-IMes operates on a more efficient pathway, with lower energy for the catalytic cycle. These findings, coupled with detailed analyses of molecular interactions using the IGM method, provide an enhanced understanding of the reaction mechanism, highlighting the promising efficacy of Cu-(I)-IMes as a catalyst in hydroboration reactions.","PeriodicalId":29797,"journal":{"name":"ACS Organic & Inorganic Au","volume":"5 3","pages":"181-193"},"PeriodicalIF":3.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142438/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144249940","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mechanistic Study on Copper- and Silver-Catalyzed Hydroboration of Internal Alkynes: A DFT Study 铜和银催化内炔氢硼化反应机理的DFT研究

IF 3.3

ACS Organic & Inorganic Au Pub Date : 2025-03-11 DOI: 10.1021/acsorginorgau.5c0000410.1021/acsorginorgau.5c00004

Ivanna G. R. Juliani Costa, Patrick R. Batista, Marcelo T. de Oliveira and Ataualpa A. C. Braga*,

{"title":"Mechanistic Study on Copper- and Silver-Catalyzed Hydroboration of Internal Alkynes: A DFT Study","authors":"Ivanna G. R. Juliani Costa, Patrick R. Batista, Marcelo T. de Oliveira and Ataualpa A. C. Braga*, ","doi":"10.1021/acsorginorgau.5c0000410.1021/acsorginorgau.5c00004","DOIUrl":"https://doi.org/10.1021/acsorginorgau.5c00004https://doi.org/10.1021/acsorginorgau.5c00004","url":null,"abstract":"The present study employs DFT calculations and the independent gradient model (IGM) approach to investigate a mechanism study of the hydroboration reaction of internal alkynes catalyzed by Ag(I)-IMes and Cu(I)-IMes complexes. A detailed analysis of the mechanism’s steps revealed that Cu(I)-IMes exhibits superior efficiency, showing a more favorable energy pathway than Ag(I)-IMes. The IGM method was crucial for quantifying molecular interactions, highlighting essential differences in binding forces between catalysts and substrates throughout the catalytic steps. For Cu(I)-IMes, the migratory insertion step (TS1) demonstrated a barrier 2.5 times lower than its Ag(I)-IMes counterpart. Additionally, the protonation step (TS2) exhibited lower energy for Cu(I)-IMes compared to Ag(I)-IMes, indicating a more efficient formation of the desired β-product. The results also suggest that Cu(I)-IMes operates on a more efficient pathway, with lower energy for the catalytic cycle. These findings, coupled with detailed analyses of molecular interactions using the IGM method, provide an enhanced understanding of the reaction mechanism, highlighting the promising efficacy of Cu(I)-IMes as a catalyst in hydroboration reactions.","PeriodicalId":29797,"journal":{"name":"ACS Organic & Inorganic Au","volume":"5 3","pages":"181–193 181–193"},"PeriodicalIF":3.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsorginorgau.5c00004","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144202714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

When Pore Met Semi: Charting the Rise of Porous Metal Halide Semiconductors. 当孔隙遇到半导体：描绘多孔金属卤化物半导体的崛起。

IF 3.3

ACS Organic & Inorganic Au Pub Date : 2025-02-28 eCollection Date: 2025-04-02 DOI: 10.1021/acsorginorgau.4c00093

Ali Azmy, Alissa Brooke Anderson, Mina Bagherifard, Neelam Tariq, Kamal E S Nassar, Ioannis Spanopoulos

引用次数: 0

When Pore Met Semi: Charting the Rise of Porous Metal Halide Semiconductors 当孔遇见半孔：描绘多孔金属卤化物半导体的兴起

IF 3.3

ACS Organic & Inorganic Au Pub Date : 2025-02-28 DOI: 10.1021/acsorginorgau.4c0009310.1021/acsorginorgau.4c00093

Ali Azmy, Alissa Brooke Anderson, Mina Bagherifard, Neelam Tariq, Kamal E. S. Nassar and Ioannis Spanopoulos*,

{"title":"When Pore Met Semi: Charting the Rise of Porous Metal Halide Semiconductors","authors":"Ali Azmy, Alissa Brooke Anderson, Mina Bagherifard, Neelam Tariq, Kamal E. S. Nassar and Ioannis Spanopoulos*, ","doi":"10.1021/acsorginorgau.4c0009310.1021/acsorginorgau.4c00093","DOIUrl":"https://doi.org/10.1021/acsorginorgau.4c00093https://doi.org/10.1021/acsorginorgau.4c00093","url":null,"abstract":"Metal halide semiconductors (MHS) are a versatile class of materials with fully customizable mechanical and optoelectronic properties that have proven to be prominent candidates in numerous impactful applications. Finding a way to generate porosity in MHS would bestow upon them an additional node in property engineering, thus allowing them to be utilized in uncharted technologies. Motivated by this promise, we developed a general strategy to render the MHS porous. We employed molecular cages as structure-directing agents and countercations, which fostered a new family of materials: porous metal halide semiconductors (PMHS). The presence of molecular cages gave rise to ultramicroporous structures imposed by the organic part cavities and a record water stability performance of 27 months so far. In this Perspective, we discuss the principles and promises of PMHS, which combine the merits of porous and electronic compounds.","PeriodicalId":29797,"journal":{"name":"ACS Organic & Inorganic Au","volume":"5 2","pages":"87–96 87–96"},"PeriodicalIF":3.3,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsorginorgau.4c00093","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0