Month: December 2022

Rauf, Abdul published the artcileQuantitative structure-property relationship of edge weighted and degree-based entropy of benzene derivatives, Quality Control of 191-07-1, the publication is International Journal of Quantum Chemistry (2022), 122(3), e26839, database is CAplus.

The topol. indexes are used to predict the phys. properties of chem. compounds It is an efficient technique in avoiding valuable and long laboratory experiments For this, we computed the weighted degree and weighted edge-based topol. indexes and developed a quant. structure-property relationship between these entropy indexes and the scaling phys. properties of benzene derivatives We developed a Maple based algorithm to compute these indexes and the correlation between topol. indexes and phys. properties have been developed with the software SPSS. Our study reveals that the redefined third Zagreb entropy ENTReZG3 is the most significant parameter and has good prediction ability for the phys. properties b.p. and mol. weight

International Journal of Quantum Chemistry published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Quality Control of 191-07-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Rauf, Abdul published the artcileQuantitative structure-property relationship of Ev-degree and Ve-degree based topological indices with physico-chemical properties of benzene derivatives and application, Recommanded Product: Coronene, the publication is International Journal of Quantum Chemistry (2022), 122(5), e26851, database is CAplus.

A quant. structure-property relationship study was performed for the prediction of phys. properties of 22 benzene derivatives using ev-degree and ve-degree topol. indexes. A topol. index is designed by transforming a chem. structure into a numeric number These topol. indexes correlate certain physico-chem. properties like mol. weight, enthalpy, b.p. and ¦Ð-electron energy of ¦Â-unit of benzene derivatives At first, a simple linear regression model was developed using ve-degree and ev-degree topol. indexes and the certain phys. properties of the considered benzene derivatives It is found that the atom bond connectivity index (ABC^ve) possesses the best correlating ability among several topol. indexes to predict the b.p., the ve-degree based Randic index R^ve is the best predictor of enthalpy, the ev degree based Randic index Rev is the best predictor of ¦Ð-electron energy, the sum connectivity index ¦Ö^ve is the best predictor of mol. weight Second, multiple linear regressions were used for prediction the phys. properties (mol. weight, b.p., enthalpy and ¦Ð-electron energy of ¦Â-unit) on the basis of six predictor such as M₁^¦Âve, M₂^¦Âve, GA^ve, ¦Ö^ve, R^ve, and H^ve indexes. This multi-linear regression model shows the 100% variation in ¦Ð-electron energy of ¦Â-unit. A Maple software based algorithm is used for the calculations of topol. indexes and the statistical anal. is performed with the SPSS software. The calculations of the ev and ve degree based topol. indexes of chem. structure of styrene-butadiene rubber are presented at the end to illustrate the given Maple algorithm.

International Journal of Quantum Chemistry published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Recommanded Product: Coronene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Takacs, James M. published the artcileCatalytic iron-mediated triene carbocyclizations: stereoselective five-membered ring forming carbocyclizations, Name: Allyldiphenylphosphine oxide, the publication is Journal of Organic Chemistry (1994), 59(23), 6928-42, database is CAplus.

The full details of studies into the regiochem. and stereochem. of Fe-catalyzed carbocyclizations of 2,7,9-decatriene derivatives to form five-membered carbocyclic ring systems are described. The sense and degree of simple diastereoselection depends upon the (2E/2Z)-alkene geometry. In general, (2E,7E)-trienes are the preferred substrate and give rise to 5-membered ring products in which the 2 newly ring formed substituents have the cis relative stereochem. E.g., treating triene I under the standard reaction conditions (dropwise addition of 3.1 equiv Et₃Al to a cooled (0-5¡ã) solution of triene, 10-20 mol. % Fe(acac)₃ and an equivalent amount of 2,2′-bipyridine in 10 mL C₆H₆ or preferably PhMe) gave > 80% cyclopentane derivative II. The roles of the allylic substituent, the alkene geometry, diene substitution, and the influence of resident stereogenic centers incorporated in the tether chain connecting the reacting 1,3-diene and alkene subunits are discussed.

Journal of Organic Chemistry published new progress about 4141-48-4. 4141-48-4 belongs to catalysis-chemistry, auxiliary class Aryl phosphine ligand,Mono-phosphine Ligands, name is Allyldiphenylphosphine oxide, and the molecular formula is C15H15OP, Name: Allyldiphenylphosphine oxide.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Takacs, James M. published the artcileCatalytic iron-mediated ene carbocyclizations of trienes: enantioselective synthesis of the iridoid monoterpenes (-)-mitsugashiwalactone and (+)-isoiridomyrmecin, SDS of cas: 4141-48-4, the publication is Tetrahedron Letters (1992), 33(3), 317-20, database is CAplus.

The iron-catalyzed cycloisomerization of a chiral (2E,7E)-2,7,9-decatriene derivative e.g. I containing an Me substituent adjacent to the 1,3-diene subunit proceeds with high levels of 1,2-stereoinduction relative to the resident Me-containing stereocenter. The stereochem. of the chiral cyclopentane product II is proven by conversion to (-)-mitsugashiwalactone (III) and to (+)-isoiridomyrmecin (IV).

Tetrahedron Letters published new progress about 4141-48-4. 4141-48-4 belongs to catalysis-chemistry, auxiliary class Aryl phosphine ligand,Mono-phosphine Ligands, name is Allyldiphenylphosphine oxide, and the molecular formula is C14H14N2O2, SDS of cas: 4141-48-4.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Sokolov, Anatolii I. published the artcileConvenient and Versatile Synthetic Protocol for Arylidene-1H-imidazol-5(4H)-ones, Related Products of catalysis-chemistry, the publication is ChemistrySelect (2020), 5(23), 7000-7003, database is CAplus.

A new protocol for synthesis of the arylidene-1H-imidazol-5(4H)-ones based on O-alkylation of amidoacetates using triethyloxonium tetrafluoroborate leading to carboximidates was proposed. These imidates have long been used in the synthesis of imidazolones by [2+3] cycloaddition reaction with Schiff bases. However, diversity of carboximidates prepared by the common techniques was limited. The protocol proposed here eliminated these limitations. Using this technique, a number of derivatives of the green fluorescent protein (GFP) and as FP chromophores were synthesized, and influence of the C₂ residue on their optical properties was studied.

ChemistrySelect published new progress about 104-03-0. 104-03-0 belongs to catalysis-chemistry, auxiliary class Nitro Compound,Carboxylic acid,Benzene, name is 4-Nitrophenylacetic acid, and the molecular formula is C6H6N2O, Related Products of catalysis-chemistry.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Runge, M. Brett published the artcileNew selectivities from old catalysts. Occlusion of Grubbs’ catalysts in PDMS to change their reactions, Synthetic Route of 4141-48-4, the publication is Journal of Organometallic Chemistry (2006), 691(24-25), 5278-5288, database is CAplus.

This article describes new selectivities for Grubbs’ first and second generation catalysts when occluded in a hydrophobic matrix of polydimethylsiloxane (PDMS). Occlusion of catalysts in mm-sized slabs of PDMS is accomplished by swelling with methylene chloride then removing the solvent under vacuum. The catalysts are homogeneously dissolved in PDMS yet remain catalytically active. Many substrates that react by olefin metathesis with Grubbs’ catalysts freely dissolved in methylene chloride also react by olefin isomerization with occluded catalysts. Eleven examples of substrates that exhibit dual reactivity by undergoing olefin isomerization with occluded catalysts and olefin metathesis with catalysts dissolved in methylene chloride are reported. Most of these substrates have olefins with allylic phosphine oxides, carbonyls, or ethers. Control experiments demonstrate that isomerization is occurring in the solvent by decomposition of the catalyst from a ruthenium carbene to a proposed ruthenium hydride. This work was extended by heating occluded Grubbs’ first generation catalyst to 100¡ã in 90% MeOH in H₂O in the presence of various alkenes to transform the Grubbs’ catalyst into an isomerization catalyst for unfunctionalized olefins. This work demonstrates that occlusion of organometallic catalysts in PDMS has important implications for their reactions and can be used as a method to control which reactions they catalyze.

Journal of Organometallic Chemistry published new progress about 4141-48-4. 4141-48-4 belongs to catalysis-chemistry, auxiliary class Aryl phosphine ligand,Mono-phosphine Ligands, name is Allyldiphenylphosphine oxide, and the molecular formula is C15H15OP, Synthetic Route of 4141-48-4.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Kremlev, Mikhail M. published the artcileApproaches to prepare perfluoroalkyl and pentafluorophenyl copper couples for cross-coupling reactions with organohalogen compounds, Product Details of C9H9F5Si, the publication is Dalton Transactions (2015), 44(45), 19693-19699, database is CAplus and MEDLINE.

The reactions of iodoperfluoroalkanes C_nF_2n+1I (n = 2, 3, 4) and BuLi at low temperatures give NMR spectroscopic evidence for LiC_nF_2n+1 which were converted into LiCu(C_nF_2n+1)₂ derivatives upon treatment with 0.5 mol Cu(I) bromide, CuBr. An alternative route to obtain perfluoroorgano Cu couples, Cu(R_f)₂Ag (R_f = n-C₃F₇, n-C₄F₉, C₆F₅) was achieved from the reactions of the corresponding perfluoroorgano Ag(I) reagents, AgR_f, and elemental Cu through redox transmetallations. The composition of the resulting reactive intermediates was studied by ¹⁹F NMR spectroscopy and ESI mass spectrometry. Perfluoro-Pr and perfluoro-Bu Cu-Ag reagents prepared by the oxidative transmetalation route exhibited good properties in C-C bond formation reactions with acid chlorides even under moderate conditions. Substitution of Br directly bound to aromatics for perfluoroalkyl groups was achieved at elevated temperatures, while success in halide substitution reactions using Li Cu couples remained poor.

Dalton Transactions published new progress about 1206-46-8. 1206-46-8 belongs to catalysis-chemistry, auxiliary class Organic Silicones, name is Trimethyl(perfluorophenyl)silane, and the molecular formula is C9H9F5Si, Product Details of C9H9F5Si.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Hiraku, Seiji published the artcileAbsorption and excretion of camostat (FOY-305) orally administered to male rabbit and healthy subject, Computed Properties of 71079-09-9, the publication is Iyakuhin Kenkyu (1982), 13(3), 756-65, database is CAplus.

After oral administration of FOY?305 (I) [59721-29-8], an antipancreatitis agent, to rabbits at 10 and 100 mg/kg, the maximum I level in the blood was observed at 1-2 h with the half-life of 70 min. FOY?251??[71079-09-9] Was found in blood as the metabolite. In humans, oral administration of I at 200 and 600 mg also produced FOY 251, and the maximum level in blood appeared at 40 min with the half-life of 70 min. The major metabolite in the urine was 4-guanidinobenzoic?acid-HCl??[16060-65-4].

Iyakuhin Kenkyu published new progress about 71079-09-9. 71079-09-9 belongs to catalysis-chemistry, auxiliary class Salt,Carboxylic acid,Carbamidine,Amine,Benzene,Ester,Protease,Ser/Thr Protease, name is 2-(4-((4-Guanidinobenzoyl)oxy)phenyl)acetic acid methanesulfonic acid salt, and the molecular formula is C17H19N3O7S, Computed Properties of 71079-09-9.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Narobe, Rok published the artcileC(sp³)-H Ritter amination by excitation of in-situ generated iodine(III)-BF₃ complexes, Synthetic Route of 457-68-1, the publication is Chemical Communications (Cambridge, United Kingdom) (2022), 58(63), 8778-8781, database is CAplus and MEDLINE.

Visible light excitation of iodine(III)-BF₃ complex enables the formation of carbocations from C(sp³)-H bonds. The complexes were generated catalytically from iodoarene, carboxylate ligand, the oxidizing agent Selectfluor and the Lewis acid BF₃. This modular catalytic system allowed the formation of synthetically valuable amine derivatives without a metal- or photocatalyst.

Chemical Communications (Cambridge, United Kingdom) published new progress about 457-68-1. 457-68-1 belongs to catalysis-chemistry, auxiliary class Fluoride,Benzene, name is Bis(4-fluorophenyl)methane, and the molecular formula is C13H10F2, Synthetic Route of 457-68-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Narobe, Rok published the artcileDecarboxylative Ritter-Type Amination by Cooperative Iodine (I/III)-Boron Lewis Acid Catalysis, Quality Control of 104-03-0, the publication is ACS Catalysis (2022), 12(1), 809-817, database is CAplus.

Recent years have witnessed important progress in synthetic strategies exploiting the reactivity of carbocations via photochem. or electrochem. methods. Yet, most of the developed methods are limited in their scope to certain stabilized positions in mols. Herein, Author report a metal-free system based on the iodine (I/III) catalytic manifold, which gives access to carbenium ion intermediates also on electronically disfavored benzylic positions. The unusually high reactivity of the system stems from a complexation of iodine (III) intermediates with BF₃. The synthetic utility of decarboxylative Ritter-type amination protocol has been demonstrated by the functionalization of benzylic as well as aliphatic carboxylic acids, including late-stage modification of different pharmaceutical mols. Notably, the amination of ketoprofen was performed on a gram scale. Detailed mechanistic investigations by kinetic anal. and control experiments suggest two mechanistic pathways.

ACS Catalysis published new progress about 104-03-0. 104-03-0 belongs to catalysis-chemistry, auxiliary class Nitro Compound,Carboxylic acid,Benzene, name is 4-Nitrophenylacetic acid, and the molecular formula is C8H7NO4, Quality Control of 104-03-0.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia