Herein, we report an efficient three-component one-pot cascade protocol for the synthesis of pyrimidinone thiazole bifunctional hybrids in good yields. This transformation presumably occurs via in situ cyclocondensation of the 5-amino-pyrimidinones, a variety of aldehydes and thioglycolic acid. The optimized procedures are simple to operate, mild, and successful with a wide range of substrates.
{"title":"A facile and one-pot synthesis of pyrimidinone thiazolidin-4-one bifunctional hybrids","authors":"Rayees Ahmad Naikoo , Aliya Tabassum , Rupesh Kumar , Nitin Tandon , Gaurav Bhargava","doi":"10.1080/17415993.2024.2431715","DOIUrl":"10.1080/17415993.2024.2431715","url":null,"abstract":"<div><div>Herein, we report an efficient three-component one-pot cascade protocol for the synthesis of pyrimidinone thiazole bifunctional hybrids in good yields. This transformation presumably occurs via <em>in situ</em> cyclocondensation of the 5-amino-pyrimidinones, a variety of aldehydes and thioglycolic acid. The optimized procedures are simple to operate, mild, and successful with a wide range of substrates.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 26-34"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-02DOI: 10.1080/17415993.2024.2406314
Javier Marcelino Salazar Rodriguez , Karla Quintero , Frank Cabrera , Erica Lorenzo , Grace Navas
This research investigates the dynamic behavior of hydrogen sulfide (H2S) under oil reservoir conditions, focusing on their interplay within both aqueous and organic phases. Surprising findings emerge, notably the heightened solubility of H2S at 250°C compared to 150°C, with values of 19.9 mg to 41.5 and 12.8 mg to 16.4 mg in 100ml of solution, respectively, diverging from conventional expectations, due to organosulfur compounds generated at the water/n-decane interface under high pressure and temperature conditions. Through an examination of Henry's Law and the calculation of Henry's constants across several temperatures, insights into these observations are gained. In the organic phase, temperature is observed to catalyze the formation of organosulfur compounds from n-decane and H2S. Notable compounds identified include aromatic hydrocarbons bearing sulfur substituents. highlighting the presence of 2-Propyldibenzothiophene (2 – 392 mg/mL), which represents between 57 and 95% of the total concentration of organosulfur compounds found in the organic fraction, being more abundant at 250°C. These findings underscore the intricate interplay between temperature, pressure, and phase composition, elucidating the nuanced solubility patterns and reaction dynamics of sulfur and organosulfur compounds.
{"title":"Experimental study of hydrogen sulfide (H2S) behavior in brine/n-decane mixtures under HPHT conditions","authors":"Javier Marcelino Salazar Rodriguez , Karla Quintero , Frank Cabrera , Erica Lorenzo , Grace Navas","doi":"10.1080/17415993.2024.2406314","DOIUrl":"10.1080/17415993.2024.2406314","url":null,"abstract":"<div><div>This research investigates the dynamic behavior of hydrogen sulfide (H<sub>2</sub>S) under oil reservoir conditions, focusing on their interplay within both aqueous and organic phases. Surprising findings emerge, notably the heightened solubility of H<sub>2</sub>S at 250°C compared to 150°C, with values of 19.9 mg to 41.5 and 12.8 mg to 16.4 mg in 100ml of solution, respectively, diverging from conventional expectations, due to organosulfur compounds generated at the water/n-decane interface under high pressure and temperature conditions. Through an examination of Henry's Law and the calculation of Henry's constants across several temperatures, insights into these observations are gained. In the organic phase, temperature is observed to catalyze the formation of organosulfur compounds from n-decane and H<sub>2</sub>S. Notable compounds identified include aromatic hydrocarbons bearing sulfur substituents. highlighting the presence of 2-Propyldibenzothiophene (2 – 392 mg/mL), which represents between 57 and 95% of the total concentration of organosulfur compounds found in the organic fraction, being more abundant at 250°C. These findings underscore the intricate interplay between temperature, pressure, and phase composition, elucidating the nuanced solubility patterns and reaction dynamics of sulfur and organosulfur compounds.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 143-154"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143141858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-02DOI: 10.1080/17415993.2024.2410299
Ilyas Nizamov , Vladimir Yu. Yakimov , Ilnar Nizamov , Ivan Kalekulin , Ramazan Salikhov , Marina Shulaeva
Lawesson’s reagent reacted with racemic diethyl malate to yield O-(1,2-bis(ethylcarboxylate)ethyl-1 4-methoxyphenyl dithiophosphonic acid. The acid formed pyridinium dithiophosphonate salts with 3-(hydroxymethyl)pyridine, pyridoxine, and (S)-(–)-nicotine. The salts revealed antifungal activity against Candida albicans.
{"title":"Lawesson’s reagent in the synthesis of a malic ester of dithiophosphonate salts with antifungal activity","authors":"Ilyas Nizamov , Vladimir Yu. Yakimov , Ilnar Nizamov , Ivan Kalekulin , Ramazan Salikhov , Marina Shulaeva","doi":"10.1080/17415993.2024.2410299","DOIUrl":"10.1080/17415993.2024.2410299","url":null,"abstract":"<div><div>Lawesson’s reagent reacted with racemic diethyl malate to yield O-(1,2-bis(ethylcarboxylate)ethyl-1 4-methoxyphenyl dithiophosphonic acid. The acid formed pyridinium dithiophosphonate salts with 3-(hydroxymethyl)pyridine, pyridoxine, and (<em>S</em>)-(–)-nicotine. The salts revealed antifungal activity against <em>Candida albicans</em>.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 1-13"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143141861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-02DOI: 10.1080/17415993.2024.2406296
Dong-Feng Hong , Yi-Fan Liu , Cai-Jian Nie , Liu-Jing Gao
The 4-(4-pyridinyl)thiazole-2-thiol (HPTT) molecule with biological activities is a sulfur-containing organic ligand. Here, one new sulfur-containing coordination polymer based on HPTT and potassium thiocyanate (KSCN), namely, {[Cd(PTT)(HPTT)(SCN)}n, has been synthesized and characterized by physicochemical methods. The single-crystal X-ray diffraction analyses reveal the compound crystallizes in a monoclinic P21/n space group and features a one-dimensional line structure. The crystal structure is stabilized through intramolecular C–H···N and C–H···S hydrogen bonds and intermolecular N–H···N, C–H···π, and π⋯π interactions, generating a two-dimensional supramolecular layer structure. The interactions are also analyzed using Hirshfeld surface analysis. Moreover, the compound shows a relatively thermal stability and solid-state photoluminescence at room temperature.
One new sulfur-containing coordination polymer based on 4-(4-pyridinyl)thiazole-2-thiol and potassium thiocyanate has been synthesized and characterized. The single-crystal X-ray diffraction analyses reveal the compound crystallizes in a monoclinic P21/n space group and features a one-dimensional line structure. The crystal structure is stabilized by hydrogen bonds and π⋅⋅⋅π stacking interactions, generating a two-dimensional supramolecular layer structure. The interactions are also analyzed using Hirshfeld surface analysis.
{"title":"A sulfur-containing Cd(II) coordination polymer assembled from 4-(4-pyridinyl)thiazole-2-thiol: synthesis, crystal structure, properties, and Hirshfeld surface analysis","authors":"Dong-Feng Hong , Yi-Fan Liu , Cai-Jian Nie , Liu-Jing Gao","doi":"10.1080/17415993.2024.2406296","DOIUrl":"10.1080/17415993.2024.2406296","url":null,"abstract":"<div><div>The 4-(4-pyridinyl)thiazole-2-thiol (HPTT) molecule with biological activities is a sulfur-containing organic ligand. Here, one new sulfur-containing coordination polymer based on HPTT and potassium thiocyanate (KSCN), namely, {[Cd(PTT)(HPTT)(SCN)}<sub>n,</sub> has been synthesized and characterized by physicochemical methods. The single-crystal X-ray diffraction analyses reveal the compound crystallizes in a monoclinic <em>P</em>2<sub>1</sub>/<em>n</em> space group and features a one-dimensional line structure. The crystal structure is stabilized through intramolecular C–H···N and C–H···S hydrogen bonds and intermolecular N–H···N, C–H···π, and π⋯π interactions, generating a two-dimensional supramolecular layer structure. The interactions are also analyzed using Hirshfeld surface analysis. Moreover, the compound shows a relatively thermal stability and solid-state photoluminescence at room temperature.</div></div><div><div>One new sulfur-containing coordination polymer based on 4-(4-pyridinyl)thiazole-2-thiol and potassium thiocyanate has been synthesized and characterized. The single-crystal X-ray diffraction analyses reveal the compound crystallizes in a monoclinic <em>P</em>2<sub>1</sub>/<em>n</em> space group and features a one-dimensional line structure. The crystal structure is stabilized by hydrogen bonds and π⋅⋅⋅π stacking interactions, generating a two-dimensional supramolecular layer structure. The interactions are also analyzed using Hirshfeld surface analysis.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 80-93"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142213","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-02DOI: 10.1080/17415993.2024.2412162
Zohreh Najminejad
A new protocol for the synthetically useful deprotection of 1,3-dithiolane and 1,3-oxathiolane protected moieties has been developed. A series of 2,2-disubstituted 1,3 – dithiolanes and 1,3 – oxathiolanes was effectively deprotected to release the corresponding carbonyl compounds. The combination of trans-5-hydroperoxy-3,5-dimethyl-1,2-dioxolan-3-yl-ethaneperoxate and KOH was shown to be an effective system for the oxidative cleavage of C–S bonds under mild reaction conditions at room temperature. The active oxidizing specie is singlet molecular oxygen. It is generated via fragmentation of the trans-5-hydroperoxy-3,5-dimethyl-1,2 – dioxolane-3-yl ethaneperoxate with the help of KOH.
{"title":"Oxidative cleavage of C–S bonds in 2,2-disubstituted 1,3- dithiolanes and 1,3- oxathiolanes with singlet molecular oxygen generated from trans-5-hydroperoxy-3,5 dimethyl-1,2-dioxolan-3-yl ethaneperoxate","authors":"Zohreh Najminejad","doi":"10.1080/17415993.2024.2412162","DOIUrl":"10.1080/17415993.2024.2412162","url":null,"abstract":"<div><div>A new protocol for the synthetically useful deprotection of 1,3-dithiolane and 1,3-oxathiolane protected moieties has been developed. A series of 2,2-disubstituted 1,3 – dithiolanes and 1,3 – oxathiolanes was effectively deprotected to release the corresponding carbonyl compounds. The combination of trans-5-hydroperoxy-3,5-dimethyl-1,2-dioxolan-3-yl-ethaneperoxate and KOH was shown to be an effective system for the oxidative cleavage of C–S bonds under mild reaction conditions at room temperature. The active oxidizing specie is singlet molecular oxygen. It is generated via fragmentation of the trans-5-hydroperoxy-3,5-dimethyl-1,2 – dioxolane-3-yl ethaneperoxate with the help of KOH.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 14-25"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Unlike most attempts to find compounds with activity against SARS-CoV-2 aimed at reusing approved drugs, our goal was to find compounds with antiviral activity among the 1,2-dithioloquinoline derivatives we synthesized. These compounds exhibit pleiotropic effects, having a novel structure compared to known pharmaceuticals. In this work, we diversified the structure of 1,2-dithioloquinoline by introducing various substituents (chlorine atom, ether, amide, sulfonamide groups, pharmacophore heterocycles) into different positions of this tricyclic framework. Using docking with further quantum chemical post-processing of calculations of the created virtual library of 404 structures, more than ten compounds of the aryl(4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-ylidene)amine series were discovered, synthesized and experimentally studied. The bioactive screening of newly synthesized compounds revealed that six of them demonstrate suppression of SARS-CoV-2 replication in Vero E6 cell culture in the micromolar range of EC50 values (from 0.27 to 98.48 μM). The best compound, in the structure of which fragments of tricyclic dithioloquinoline and streptocide are combined, demonstrated a highest ability to protect Vero E6 cells from SARS-CoV-2 with EC50 = 0.27 μM, as well as low cytotoxicity with a selectivity index SI > 370, exceeding all reference values compounds used in the study (remdesivir, GC376, ML188).
{"title":"Synthesis, antiviral activity against wild-type SARS-CoV-2 and molecular docking studies of new aryl(1,2-dithiolo[3,4-c]quinolin-1-ylidene)amines","authors":"Svetlana Medvedeva , Nadezhda Stolpovskaya , Alexey Sulimov , Ivan Ilin , Danil Kutov , Athina Geronikaki , Oleg Pyankov , Dmitriy Shcherbakov , Varvara Chirkova , Svetlana Belenkaya , Ekaterina Volosnikova , Elena Sharlaeva , Ksenia Bondarenko , Vladimir Sulimov , Khidmet Shikhaliev","doi":"10.1080/17415993.2024.2386347","DOIUrl":"10.1080/17415993.2024.2386347","url":null,"abstract":"<div><div>Unlike most attempts to find compounds with activity against SARS-CoV-2 aimed at reusing approved drugs, our goal was to find compounds with antiviral activity among the 1,2-dithioloquinoline derivatives we synthesized. These compounds exhibit pleiotropic effects, having a novel structure compared to known pharmaceuticals. In this work, we diversified the structure of 1,2-dithioloquinoline by introducing various substituents (chlorine atom, ether, amide, sulfonamide groups, pharmacophore heterocycles) into different positions of this tricyclic framework. Using docking with further quantum chemical post-processing of calculations of the created virtual library of 404 structures, more than ten compounds of the aryl(4,4-dimethyl-4,5-dihydro-1<em>H</em>-[1,2]dithiolo[3,4-c]quinoline-1-ylidene)amine series were discovered, synthesized and experimentally studied. The bioactive screening of newly synthesized compounds revealed that six of them demonstrate suppression of SARS-CoV-2 replication in Vero E6 cell culture in the micromolar range of EC<sub>50</sub> values (from 0.27 to 98.48 μM). The best compound, in the structure of which fragments of tricyclic dithioloquinoline and streptocide are combined, demonstrated a highest ability to protect Vero E6 cells from SARS-CoV-2 with EC<sub>50</sub> = 0.27 μM, as well as low cytotoxicity with a selectivity index SI > 370, exceeding all reference values compounds used in the study (remdesivir, GC376, ML188).</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 35-54"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143141859","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In recent years, Sulfonyl hydrazides have emerged as powerful reagents for sulfonyl sources because of their easy availability, stability, and non-toxic nature. The hydrazinyl group can be easily detached from sulfonyl hydrazides using oxidative, thermal, radical, basic, or metal-catalyzed conditions. In this review, we have collected recent protocols for preparing sulfones, sulfides, and sulfoxides from the ideal starting material, sulfonyl hydrazides using various transition metals or in metal-free conditions.
{"title":"Recent progress in the synthesis of C-S bond via sulfonyl hydrazides","authors":"Uday Mishra , Budhdeo Gautam , Priyanka Kumari , Divya Mathur , Pallavi Jain , Amreeta Preetam , Vishnu Kumawat , Neeta Azad , Neetu Singh , Ram Kumar , Navedul Haque , Rajesh Kumar","doi":"10.1080/17415993.2024.2420796","DOIUrl":"10.1080/17415993.2024.2420796","url":null,"abstract":"<div><div>In recent years, Sulfonyl hydrazides have emerged as powerful reagents for sulfonyl sources because of their easy availability, stability, and non-toxic nature. The hydrazinyl group can be easily detached from sulfonyl hydrazides using oxidative, thermal, radical, basic, or metal-catalyzed conditions. In this review, we have collected recent protocols for preparing sulfones, sulfides, and sulfoxides from the ideal starting material, sulfonyl hydrazides using various transition metals or in metal-free conditions.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 94-142"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142211","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-02DOI: 10.1080/17415993.2024.2428605
Azadeh Papan , Amin Mardanloo , Yasin Mehdizadeh Chellehbari
Alumina-supported CoMo catalysts have been widely used for hydrodesulfurization of various kinds of feeds. In the current research, γ-Al2O3 was synthesized through the simultaneous formation of boehmite and ammonium aluminum carbonate hydroxide (AACH) precursors under controlled pH and temperature conditions. After optimization of the textural properties, γ-Al2O3 was utilized as catalyst support for the immobilization of catalytically active species and obtaining CoMo/γ-Al2O3-n (concentration of Al(NO3)3.9H2O solutions (n) = 30, 40, 50, 60, 70, 80, 90, and 100 g/L) catalysts via wet impregnation technique. Moreover, this preparation method was applied for the successful large-scale synthesis of CoMo/γ-Al2O3-n. The catalyst was characterized by FT-IR, powder X-ray diffraction (XRD), thermogravimetric analysis, inductively-coupled plasma (ICP), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) analysis and Brunauer–Emmett–Teller (BET). The conversion of thiophene over CoMo/γ-Al2O3 was studied to assess the catalytic performance. The catalytic activity and stability of our reported catalyst were comparable with that of KATALCOJM 41-6 T commercial catalyst.
Highlights
Mixture of boehmite and AACH precursors was synthesized by co-precipitation method
The precursors were thermally decomposed to extruded γ-Al2O3 as catalyst support
The properties of γ-Al2O3 were tuned by various concentrations of Al solution
CoMo/γ-Al2O3 was prepared by the impregnation of γ-Al2O3 in the Co and Mo solutions
CoMo/γ-Al2O3 catalyst was sulfided and used for hydrodesulfurization of thiophene
{"title":"In-situ formation of boehmite and ammonium aluminum carbonate hydroxide for facile synthesis of γ-Al2O3 as industrial catalyst support used for hydrodesulfurization","authors":"Azadeh Papan , Amin Mardanloo , Yasin Mehdizadeh Chellehbari","doi":"10.1080/17415993.2024.2428605","DOIUrl":"10.1080/17415993.2024.2428605","url":null,"abstract":"<div><div>Alumina-supported CoMo catalysts have been widely used for hydrodesulfurization of various kinds of feeds. In the current research, γ-Al<sub>2</sub>O<sub>3</sub> was synthesized through the simultaneous formation of boehmite and ammonium aluminum carbonate hydroxide (AACH) precursors under controlled pH and temperature conditions. After optimization of the textural properties, γ-Al<sub>2</sub>O<sub>3</sub> was utilized as catalyst support for the immobilization of catalytically active species and obtaining CoMo/γ-Al<sub>2</sub>O<sub>3</sub>-n (concentration of Al(NO<sub>3</sub>)<sub>3</sub>.9H<sub>2</sub>O solutions (<em>n</em>) = 30, 40, 50, 60, 70, 80, 90, and 100 g/L) catalysts via wet impregnation technique. Moreover, this preparation method was applied for the successful large-scale synthesis of CoMo/γ-Al<sub>2</sub>O<sub>3</sub>-n. The catalyst was characterized by FT-IR, powder X-ray diffraction (XRD), thermogravimetric analysis, inductively-coupled plasma (ICP), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) analysis and Brunauer–Emmett–Teller (BET). The conversion of thiophene over CoMo/γ-Al<sub>2</sub>O<sub>3</sub> was studied to assess the catalytic performance. The catalytic activity and stability of our reported catalyst were comparable with that of KATALCO<sub>JM</sub> 41-6 T commercial catalyst.</div></div><div><div><strong>Highlights</strong> <ul><li><span></span><span><div>Mixture of boehmite and AACH precursors was synthesized by co-precipitation method</div></span></li><li><span></span><span><div>The precursors were thermally decomposed to extruded γ-Al<sub>2</sub>O<sub>3</sub> as catalyst support</div></span></li><li><span></span><span><div>The properties of γ-Al<sub>2</sub>O<sub>3</sub> were tuned by various concentrations of Al solution</div></span></li><li><span></span><span><div>CoMo/γ-Al<sub>2</sub>O<sub>3</sub> was prepared by the impregnation of γ-Al<sub>2</sub>O<sub>3</sub> in the Co and Mo solutions</div></span></li><li><span></span><span><div>CoMo/γ-Al<sub>2</sub>O<sub>3</sub> catalyst was sulfided and used for hydrodesulfurization of thiophene</div></span></li></ul></div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 172-189"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142209","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-02DOI: 10.1080/17415993.2024.2407879
Walid Sharmoukh , Atazaz Ahsin , Subramani Karthikeyan , Shaaban K. Mohamed , Islam S. Marae , Etify A. Bakhite , Abdelhamid A. E. Soliman , Maha G. M. Gahtan , Hatem A. Abuelizz , Rashad Al-Salahi , Joel T. Mague , Youness El Bakri
The chief purpose of this work was to synthesize and characterize 3-(4-(dimethylamino)phenyl)-1,5-di(thiophen-2-yl)pentane-1,5-dione (4) whose structure was subsequently confirmed by single-crystal X-ray analysis. This molecule adopts a conformation approximating a three-bladed fan. In the crystal, C–H···O and C–H···S hydrogen bonds, together with C–H···π(ring) interactions form corrugated layers parallel to the bc plane. Electronic structure calculations were performed at the ωB97xd/def2tzvp level to explore the reactivity and topology of the molecule. Quantum theory of atoms in molecule (QTAIM) and NBO studies provide bonding characteristics and the extent of charge transfer with orbital energies computed from FMO theory together with optical and nonlinear optical (NLO) properties. A Hirschfeld surface analysis was performed to explore the nature of interactions in the crystal packing and the dispersion interactions were found to have a significant role in stabilizing the crystal structure. The H···H interactions are the most significant among the intermolecular interactions. Compound 4 was subjected to structural activity relationship analysis and exhibited potency against Cathepsin S. Molecular docking and molecular dynamics analysis were carried out to understand the binding interaction mechanism and stability of 4 in its complex with Cathepsin S.
{"title":"Investigation of synthesis, spectroscopic characterization, crystal structure, and computational studies of 3-(4-(dimethylamino)phenyl)-1,5-di(thiophen-2- yl)pentane-1,5-dione as potent against Cathepsin S","authors":"Walid Sharmoukh , Atazaz Ahsin , Subramani Karthikeyan , Shaaban K. Mohamed , Islam S. Marae , Etify A. Bakhite , Abdelhamid A. E. Soliman , Maha G. M. Gahtan , Hatem A. Abuelizz , Rashad Al-Salahi , Joel T. Mague , Youness El Bakri","doi":"10.1080/17415993.2024.2407879","DOIUrl":"10.1080/17415993.2024.2407879","url":null,"abstract":"<div><div>The chief purpose of this work was to synthesize and characterize 3-(4-(dimethylamino)phenyl)-1,5-di(thiophen-2-yl)pentane-1,5-dione (<strong>4</strong>) whose structure was subsequently confirmed by single-crystal X-ray analysis. This molecule adopts a conformation approximating a three-bladed fan. In the crystal, C–H···O and C–H···S hydrogen bonds, together with C–H···π(ring) interactions form corrugated layers parallel to the <em>bc</em> plane. Electronic structure calculations were performed at the ωB97xd/def2tzvp level to explore the reactivity and topology of the molecule. Quantum theory of atoms in molecule (QTAIM) and NBO studies provide bonding characteristics and the extent of charge transfer with orbital energies computed from FMO theory together with optical and nonlinear optical (NLO) properties. A Hirschfeld surface analysis was performed to explore the nature of interactions in the crystal packing and the dispersion interactions were found to have a significant role in stabilizing the crystal structure. The H···H interactions are the most significant among the intermolecular interactions. Compound <strong>4</strong> was subjected to structural activity relationship analysis and exhibited potency against <em>Cathepsin S</em>. Molecular docking and molecular dynamics analysis were carried out to understand the binding interaction mechanism and stability of <strong>4</strong> in its complex with <em>Cathepsin S</em>.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 55-79"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143141860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-02DOI: 10.1080/17415993.2024.2420794
Ji Eun Jeong , Ji Hyeon Hwang , Chang-Yong Lee
The forced oxidation of sulfite ions was conducted to obtain high-quality gypsum in the flue gas desulfurization system. The effects of formic, lactic, acrylic, acetic, propionic, and hexanoic acids added to calcium-based slurry on sulfite oxidation were investigated in this study. Sulfite oxidation was inhibited when the pKa value of organic acids was small or the carbon chain was long. In the identical slurry pH 6, the SO42- fractions of slurries with formic and lactic acids, which have the smallest pKa values, were lower than half that of the additive-free slurry. The addition of hexanoic acid with the longest carbon chain showed a similar SO42- fraction to that of additive-free slurry. These results indicate that the inhibitory effect on sulfite oxidation is more expressed by the acidity of organic acids. The SO42- fraction in the slurry affects the growth and quality of gypsum crystals. The slurry with acetic acid presented the highest SO42- fraction and resulted in the formation of high-quality gypsum crystals. The findings of this study can contribute to the selection of organic acid additives with high desulfurization efficiency and the production of high-quality gypsum.
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