Month: December 2022

Zhu, Jiaxing published the artcileCobalt substitution in a flexible metal-organic framework: modulating a soft paddle-wheel unit for tunable gate-opening adsorption, Computed Properties of 1455-77-2, the main research area is cobalt zinc biphenyltetracarboxylate aminotriazole MOF complex preparation gas adsorption; crystal structure cobalt zinc biphenyltetracarboxylate aminotriazole MOF.

Developing feasible ways to achieve tunable gate-opening pressure (Pgo) while minimizing the side effects on the adsorption capacity and enthalpy is greatly desired for flexible MOFs. In this work, we focused on solving this issue by cobalt substitution. We showed the successful modulation of the energy required for the reversible transformation of a soft paddle-wheel so that the whole framework presented a substitution-dependent Pgo for CO2 adsorption.

Dalton Transactions published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, Computed Properties of 1455-77-2.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Gavezzotti, Angelo published the artcileMining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones-Coulomb atom-atom potentials for the computer simulation of organic condensed matter, HPLC of Formula: 598-50-5, the main research area is LJC atom potential organic condensed matter computer simulation review.

A set of 377 crystal structures extracted from the Cambridge Structural Database and matched to the exptl. sublimation enthalpies of the corresponding materials is used to calibrate a new intermol. potential field for organic compounds The scheme includes usual R-6-R-12 Lennard-Jones dispersion-repulsion terms, with parameters for C, H, N, O, S and the halogens, fully transferable and unique for each at. species without distinction among the hybridization states of carbon, or among valence states like carbonyl or ether oxygen or aza, nitro or nitrile nitrogen. This great economy in the number of parameters is countered by the need for using accurate coulombic terms over at. point charges derived for each mol. from the fitting of the electrostatic potential (ESP method) of an ab initio MP2/6-31G** wavefunction. The potential scheme so derived, called Mi-LJC (Milano Lennard-Jones Coulomb), is able to reproduce the 377 sublimation enthalpies by the calculated lattice energies with an average percent deviation of 5% and a rmsd of 6.7 kJ mol-1. The potential scheme is also tested and proved applicable for the Monte Carlo simulation of some organic liquids, as well as for the mol. dynamic simulation of liquids and crystals.

CrystEngComm published new progress about Crystal structure. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, HPLC of Formula: 598-50-5.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Yang, Rui published the artcileHigh-density 1,3,4-oxadiazole nitrate and its salts as new melt-casting explosive materials, Product Details of C2H5N5, the main research area is oxadiazole nitrate salt melt casting explosive.

D. is one of the important parameters of energetic materials. A class of high-d. energetic materials was synthesized by a simple method, and all compounds were characterized by NMR, IR, and DSC, and the structures of some compounds were analyzed using single-crystal X-ray diffraction. (5-nitroimino-4-hydro-1,3,4-oxadiazol-2-yl)methyl nitrate () () showed an outstanding d. of 1.898 g/cm3 at 149 K. and the densities of the other compounds exceeded 1.76 g/cm3 at room temperature Thermal anal. showed that (5-nitroimino-4-hydro-1,3,4-oxadiazol-2-yl)methyl nitrate () and 4-amino-1,2,4-triazolium(5-nitroimino-4-hydro-1,3,4-oxadiazol-2-yl) Me nitrate () have suitable m.ps. (86.67°C and 85.65°C) for use as casting materials. The detonation velocity and detonation pressure were calculated by EXPLO5 (v6.01) software, and all compounds showed good explosive performance. The detonation velocity of compound 5-aminotetrazolium (5-nitroimino-4-hydro-1,3,4-oxadiazol-2-yl)methyl nitrate () exceeded that of RDX, but was slightly lower than that of HMX, reaching 9142 m/s. In summary, this series of 1,3,4-oxadiazole-based energetic materials has enriched the family of molten cast carriers and provided new options for the preparation of molten cast explosives.

Journal of Energetic Materials published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, Product Details of C2H5N5.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Sun, Yongnan published the artcileLigand-protected Au4Ru2 and Au5Ru2 nanoclusters: distinct structures and implications for site-cooperation catalysis, Product Details of C8H11NO, the main research area is phenylmercaptan gold ruthenium nanocluster preparation crystal mol structure catalyst; methylation methylaniline phenethylmercaptan gold ruthenium nanocluster catalyzed; methylformanili preparation.

Authors report two ligand-protected Au4Ru2 and Au5Ru2 nanoclusters with distinct at.-packing modes and electronic structures, both of which act as ideal model catalysts for identifying the catalytically active sites of catalysts on the nanoclusters. Au5Ru2 exhibits superior catalytic performances to Au4Ru2 for N-methylation of N-methylaniline to N-methylformanili, which is likely due to the site-cooperation catalysis of Au5Ru2.

Chemical Communications (Cambridge, United Kingdom) published new progress about Crystal structure. 5961-59-1 belongs to class isoquinoline, name is 4-Methoxy-N-methylaniline, and the molecular formula is C8H11NO, Product Details of C8H11NO.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Wu, Bo published the artcileNew Energetic Ionic Derivatives of Symmetric 4,6-Dihydrazinium-1,3,5-Triazine-2-One Cation with Low Impact and Friction Sensitivities, COA of Formula: C2H5N5, the main research area is dihydrazino triazineone based energetic salt synthesis thermal stability friction.

A facile synthetic protocol was developed to synthesize unique energetic salts based on 4,6-dihydrazino-1,3,5-triazine-2-one in good to high yield from com. sources. The process was found to be practical and easily scalable. The resulting energetic compounds show good to excellent thermal stability with decomposition temperatures ranging from 180 °C to 331 °C. They possess low sensitivity to impact and friction (IS>20 J, FS>360 N), as well as pos. enthalpy of formation (148.9∼1381.7 kJ mol-1). Their detonation velocity (VD) values locate between 8301 m s-1 and 9282 m s-1, and detonation pressure (P) values range from 26.1 GPa to 37.2 GPa, in some cases, which are comparable to those of HMX. From the view of sensitivity and energy level, some of the energetic compounds prepared in this work exhibit potential as insensitive excellent performance energetic materials.

Propellants, Explosives, Pyrotechnics published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, COA of Formula: C2H5N5.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Wu, Bo published the artcileNew Energetic Ionic Derivatives of Symmetric 4,6-Dihydrazinium-1,3,5-Triazine-2-One Cation with Low Impact and Friction Sensitivities, SDS of cas: 1455-77-2, the main research area is dihydrazino triazineone based energetic salt synthesis thermal stability friction.

A facile synthetic protocol was developed to synthesize unique energetic salts based on 4,6-dihydrazino-1,3,5-triazine-2-one in good to high yield from com. sources. The process was found to be practical and easily scalable. The resulting energetic compounds show good to excellent thermal stability with decomposition temperatures ranging from 180 °C to 331 °C. They possess low sensitivity to impact and friction (IS>20 J, FS>360 N), as well as pos. enthalpy of formation (148.9∼1381.7 kJ mol-1). Their detonation velocity (VD) values locate between 8301 m s-1 and 9282 m s-1, and detonation pressure (P) values range from 26.1 GPa to 37.2 GPa, in some cases, which are comparable to those of HMX. From the view of sensitivity and energy level, some of the energetic compounds prepared in this work exhibit potential as insensitive excellent performance energetic materials.

Propellants, Explosives, Pyrotechnics published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, SDS of cas: 1455-77-2.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Das, Rajesh published the artcileDesign of Bifunctional Zinc(II)-Organic Framework for Efficient Coupling of CO2 with Terminal/Internal Epoxides under Mild Conditions, Related Products of isoquinoline, the main research area is zinc bisisophthalatenaphthalenediimide diaminotriazole MOF preparation gas adsorption surface area; cycloaddition catalyst zinc bisisophthalatenaphthalenediimide diaminotriazole MOF; optimized mol structure epoxide; crystal structure zinc bisisophthalatenaphthalenediimide diaminotriazole MOF.

The rational design of efficient catalytic materials for conversion of carbon dioxide (CO2), a greenhouse gas into valuable products has fascinated chemists ever since the advent of the area of green and sustainable catalysis. Herein, the authors report design of a bifunctional, 3D Zn-MOF, [Zn3(BINDI)(DATRZ)2(H2O)2]n by utilizing a Lewis acidic Zn(II) ion, long-chain, rigid aromatic tetracarboxylate ligand, N,N’-bis(5-isophthalic acid)naphthalenediimide (BINDIH4) and basic -NH2 rich 3,5-diamino-1,2,4-triazole (DATRZ) linker. The Zn-MOF possesses a BET surface area of 1085.8 m2/g and a high d. of CO2-philic -NH2 groups lined in the 1D channels promoting selective and recyclable CO2 adsorption with a high heat of interaction energy of 44.3 kJ/mol. The high surface area combined with the presence of Lewis acidic (LA) and basic sites rendered Zn-MOF an ideal bifunctional heterogeneous catalyst for efficient coupling of CO2 with terminal/internal epoxides under eco-friendly, solvent-free, RT and atm. pressure (balloon) conditions. Interestingly, Zn-MOF showed excellent catalytic activity for fixation of CO2 even from simulated flue gas/dilute CO2 gas. Remarkably, Zn-MOF showed high recyclability for up to 10 cycles with retaining the framework stability and catalytic activity. Overall, this work demonstrates the rational integration of Lewis acidic and basic sites in a 3D framework for the efficient utilization of CO2 under environment-friendly conditions.

Crystal Growth & Design published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, Related Products of isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Das, Rajesh published the artcileDesign of Bifunctional Zinc(II)-Organic Framework for Efficient Coupling of CO2 with Terminal/Internal Epoxides under Mild Conditions, Name: 3,5-Diamino-1,2,4-triazole, the main research area is zinc bisisophthalatenaphthalenediimide diaminotriazole MOF preparation gas adsorption surface area; cycloaddition catalyst zinc bisisophthalatenaphthalenediimide diaminotriazole MOF; optimized mol structure epoxide; crystal structure zinc bisisophthalatenaphthalenediimide diaminotriazole MOF.

The rational design of efficient catalytic materials for conversion of carbon dioxide (CO2), a greenhouse gas into valuable products has fascinated chemists ever since the advent of the area of green and sustainable catalysis. Herein, the authors report design of a bifunctional, 3D Zn-MOF, [Zn3(BINDI)(DATRZ)2(H2O)2]n by utilizing a Lewis acidic Zn(II) ion, long-chain, rigid aromatic tetracarboxylate ligand, N,N’-bis(5-isophthalic acid)naphthalenediimide (BINDIH4) and basic -NH2 rich 3,5-diamino-1,2,4-triazole (DATRZ) linker. The Zn-MOF possesses a BET surface area of 1085.8 m2/g and a high d. of CO2-philic -NH2 groups lined in the 1D channels promoting selective and recyclable CO2 adsorption with a high heat of interaction energy of 44.3 kJ/mol. The high surface area combined with the presence of Lewis acidic (LA) and basic sites rendered Zn-MOF an ideal bifunctional heterogeneous catalyst for efficient coupling of CO2 with terminal/internal epoxides under eco-friendly, solvent-free, RT and atm. pressure (balloon) conditions. Interestingly, Zn-MOF showed excellent catalytic activity for fixation of CO2 even from simulated flue gas/dilute CO2 gas. Remarkably, Zn-MOF showed high recyclability for up to 10 cycles with retaining the framework stability and catalytic activity. Overall, this work demonstrates the rational integration of Lewis acidic and basic sites in a 3D framework for the efficient utilization of CO2 under environment-friendly conditions.

Crystal Growth & Design published new progress about Crystal structure. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, Name: 3,5-Diamino-1,2,4-triazole.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Luciano, Michael P. published the artcilePyrrole-Modified Porphyrins Containing Eight-Membered Heterocycles Using a Reversal of the “”Breaking and Mending”” Strategy, COA of Formula: C2H6N2O, the main research area is porphyrin ring expanded pyrrole modified preparation.

The conversion of meso-aryl-porphyrins/chlorins to porphyrinoids containing nonpyrrolic heterocycles (so-called pyrrole-modified porphyrins, PMPs) along an approach we dubbed “”the breaking and mending of porphyrins”” is well known. However, examples are limited to the synthesis of PMPs containing up to six-membered heterocycles; the syntheses of larger rings failed. We report here hitherto unavailable eight-membered chlorin-type PMPs using an inverted “”mending and breaking”” approach. All examples are based on the addition of N,N’-dimethylurea derivatives to a meso-phenyl-β,β’-dioxoporphyrin, followed by oxidative cleavage of the intermediate diol adduct. We correlate the extremely nonplanar solid-state structures of three crystallog. characterized PMPs containing an eight-membered ring with their solution-state optical properties. The first examples of bis-modified, bacteriochlorin-type PMPs containing either two eight-membered rings or an eight-membered ring and an imidazolone ring are also detailed. Using other N,N’-nucleophiles failed to either generate chlorins containing a β,β’-dihydroxypyrroline, a prerequisite for the “”breaking step,”” or the cleavage of those substrates that did generate a diol underwent subsequent reactions that thwarted the generation of the desired PMPs. This contribution adds novel PMPs containing eight-membered rings, highlights the effects these derivatizations have on the macrocycle conformation, and how that affects their optical properties.

Journal of Organic Chemistry published new progress about Crystal structure. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, COA of Formula: C2H6N2O.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Vavaiya, Bhavinkumar published the artcileIn silico and in vitro antitubercular studies for nitrogen rich hybrids of homopiperazine-pyrimidine-pyrazole adducts, Category: isoquinoline, the main research area is Mycobacterium antitubercular nitrogen rich hybrid homopiperazine pyrimidine pyrazole.

Novel homopiperazine-pyrimidine-pyrazole hybrids (3a-j) were synthesized using Et 2-cyanoacetate and 4,6-dichloropyrimidine as starting materials by a multi-step process to afford Et 5-amino-1-(6-chloropyrimidin-4-yl)-1H-pyrazole-4-carboxylate in good yields using polar protic media. The intermediate 1, in two steps, chloroamine condensation followed by acid amine coupling, furnished the title compounds Et 5-amino-1-(6-(4-substituted aryl-1,4-diazepan-1-yl)pyrimidin-4-yl)-1H-pyrazole-4-carboxylate (3a-j). The synthesized compounds were docked in the crystal structure of Mycobacterium tuberculosis (PDB ID: 4TRO) to get insights into structural requirements for antitubercular activity. In vitro antitubercular activity against M. tuberculosis H37Rv strains showed that compounds 3a, 3d, 3e and 3g were found to be the most potent (Docking score: > -21; MIC = 1.6 μg/mL) among the synthesized mols. All the synthesized compounds showed acceptable drug-like properties which make them suitable for further lead modification using in silico design approaches.

Asian Journal of Chemistry published new progress about Crystal structure. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Category: isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem