1h and 13c nmr
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Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 558
Author(s):  
Mario Komar ◽  
Tatjana Gazivoda Kraljević ◽  
Igor Jerković ◽  
Maja Molnar

In this study, deep eutectic solvents (DESs) were used as green and eco-friendly media for the synthesis of substituted 2-mercaptoquinazolin-4(3H)-ones from different anthranilic acids and aliphatic or aromatic isothiocyanates. A model reaction on anthranilic acid and phenyl isothiocyanate was performed in 20 choline chloride-based DESs at 80 °C to find the best solvent. Based on the product yield, choline chloride:urea (1:2) DES was found to be the most effective, while DESs acted both as solvents and catalysts. Desired compounds were prepared with moderate to good yields using stirring, microwave-assisted, and ultrasound-assisted synthesis. Significantly, higher yields were obtained with mixing and ultrasonication (16–76%), while microwave-induced synthesis showed lower effectiveness (13–49%). The specific contribution of this research is the use of DESs in combination with the above-mentioned green techniques for the synthesis of a wide range of derivatives. The structures of the synthesized compounds were confirmed by 1H and 13C NMR spectroscopy.


Molbank ◽  
10.3390/m1316 ◽  
2022 ◽  
Vol 2022 (1) ◽  
pp. M1316
Author(s):  
Fatma Aydin ◽  
N. Burcu Arslan

Herein, two title compounds, N-benzoyl-N′-(4′-cyanophenyl)thiourea (1) and N-(4-nitrobenzoyl)-N′-(4′-cyanophenyl)thiourea (2) were synthesized in a high yield, via different applications of aroyl isocyanate and 4-aminobenzonitrile. The structure of the prepared compounds was characterized by elemental analysis and FT-IR, 1H, and 13C-NMR spectroscopic methods. The crystal structure of the title compound 1 was determined by an X-ray single-crystal technique and an intramolecular C=O…H-N hydrogen bond and intermolecular C=S…H-N and C=S…H-C hydrogen interactions, which were observed for the crystal structure. The molecular electrostatic potential (MEP) and the Mulliken atomic charges of title compounds 1 and 2 were theoretically calculated and interpreted. Cyclic voltammetric (CV) experiments for the compounds were performed with the glassy carbon electrode. The reduction in potential values of the different functional groups such as nitro and cyano in title compounds were investigated using CV curves.


2022 ◽  
Author(s):  
Christopher R. Savittieri ◽  
Shechinah M. Tinsley ◽  
Andrew J. Diehn ◽  
Fatema Hai ◽  
Kara E. Humanski ◽  
...  

Novel halogen ring-disubstituted propyl 2-cyano-3-phenyl-2-propenoates, RPhCH=C(CN)CO2C3H7 (where R is 2-fluoro-5-methyl, 3-iodo-4-methoxy, 5-iodo-2-methoxy, 3,5-dichloro, 3,4-difluoro, 3,5-difluoro, 2-chloro-4-fluoro, 2-chloro-6-fluoro, 3-chloro-2-fluoro, and 3-chloro-4-fluoro) were prepared and copolymerized with styrene. The propenoates were synthesized by the piperidine catalyzed Knoevenagel condensation of ring-disubstituted benzaldehydes and propyl cyanoacetate, and characterized by CHN elemental analysis, IR, 1H- and 13C-NMR. All the propenoates were copolymerized with styrene (M1) in solution with radical initiation (ABCN) at 70C. The composition of the copolymers was calculated from nitrogen analysis, and the structures were analyzed by IR, 1H and 13C-NMR, GPC, DSC, and TGA. Decomposition of the copolymers in nitrogen occurred in two steps, first in the 200-500ºC range with residue (1-3% wt.), which then decomposed in the 500-800ºC range.


Polymers ◽  
2022 ◽  
Vol 14 (2) ◽  
pp. 253
Author(s):  
Mariusz Gadzinowski ◽  
Maciej Kasprów ◽  
Teresa Basinska ◽  
Stanislaw Slomkowski ◽  
Łukasz Otulakowski ◽  
...  

In this paper, an original method of synthesis of coil–brush amphiphilic polystyrene-b-(polyglycidol-g-polyglycidol) (PS-b-(PGL-g-PGL)) block copolymers was developed. The hypothesis that their hydrophilicity and micellization can be controlled by polyglycidol blocks architecture was verified. The research enabled comparison of behavior in water of PS-b-PGL copolymers and block–brush copolymers PS-b-(PGL-g-PGL) with similar composition. The coil–brush copolymers were composed of PS-b-PGL linear core with average DPn of polystyrene 29 and 13 of polyglycidol blocks. The DPn of polyglycidol side blocks of coil–b–brush copolymers were 2, 7, and 11, respectively. The copolymers were characterized by 1H and 13C NMR, GPC, and FTIR methods. The hydrophilicity of films from the linear and coil–brush copolymers was determined by water contact angle measurements in static conditions. The behavior of coil–brush copolymers in water and their critical micellization concentration (CMC) were determined by UV-VIS using 1,6-diphenylhexa-1,3,5-trien (DPH) as marker and by DLS. The CMC values for brush copolymers were much higher than for linear species with similar PGL content. The results of the copolymer film wettability and the copolymer self-assembly studies were related to fraction of hydrophilic polyglycidol. The CMC for both types of polymers increased exponentially with increasing content of polyglycidol.


2022 ◽  
Author(s):  
Benjamin Y. Killam ◽  
Rebecca J. Amend ◽  
Margaret A. Budz ◽  
Ashley B. Collins ◽  
Shannon M. Hinz ◽  
...  

Novel copolymers of vinyl acetate and halogen ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates, RPhCH=C(CN)CO2C2H5 (where R is 2-Br, 3-Br, 4-Br, 2-Cl, 3-Cl, 4-Cl, 2-F, 3-F, 4-F, 2,3-dichloro, 2,4-dichloro, 2,6-dichloro, 3,4-dichloro, 2,4-difluoro, 2-bromo-3,4-dimethoxy) were prepared in solution with radical initiation at 70C. The propenoates were synthesized by the piperidine catalyzed Knoevenagel condensation of halogen ring-substituted benzaldehydes and ethyl cyanoacetate, and characterized by CHN analysis, IR, 1H and 13C-NMR. The compositions of the copolymers were calculated from nitrogen analysis and the structures were analyzed by IR, 1H and 13C-NMR. Thermal behavior of the copolymers was studied by DSC (Tg) and TGA. Decomposition of the copolymers in nitrogen occurred in two steps, first in the 159-500ºC range with residue (8.8-15.2 wt%), which then decomposed in the 500-650ºC range.


2022 ◽  
Author(s):  
Kamil M. Wojdyla ◽  
Benjamin Y. Killam ◽  
Carrie L. Grady ◽  
Faheem Jesani ◽  
Anne M. Johnson ◽  
...  

Novel copolymers of vinyl acetate and ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates, RPhCH=C(CN)CO2C2H5 (where R is 4-acetoxy, 4-acetamido, 2-cyano, 3-cyano, 4-cyano, 4-dimethylamino, 4-diethylamino, 2,4,6-trimethyl, 2,3-dimethyl-4-methoxy, 2,4-dimethoxy-3-methyl were prepared in solution with radical initiation at 70C. The propenoates were synthesized by the piperidine catalyzed Knoevenagel condensation of ring-substituted benzaldehydes and ethyl cyanoacetate, and characterized by CHN analysis, IR, 1H and 13C-NMR. The compositions of the copolymers were calculated from nitrogen analysis and the structures were analyzed by IR, 1H and 13C-NMR. Thermal behavior of the copolymers was studied by DSC (Tg) and TGA. Decomposition of the copolymers in nitrogen occurred in two steps, first in the 160-350ºC range with residue (1.5-15.1 wt%), which then decomposed in the 500-650ºC range.


2021 ◽  
Vol 13 (2) ◽  
pp. 89-100
Author(s):  
لقاء حسين كاظم ◽  

This researchpaper includes the incorporation of Alliin at various energy levels and angles With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to bind was through (CH2-). This is considered to be very useful for the industrial application of drugs. This level of calculation was used for physical and quantum properties such as total energy, HOMO and LUMO orbitals energies, and power gap. Besides, the calculation of FT-IR spectra in the range 400-4000 cm-1 was calculated in addition to the essential vibrational frequencies and the intensity of the vibrational bands. Moreover, the chemical displacement of the 1H and 13C NMR of the compound in the ground state was studied.


Polymers ◽  
2021 ◽  
Vol 14 (1) ◽  
pp. 107
Author(s):  
Victor A. Gerasin ◽  
Marina V. Zhurina ◽  
Natalia A. Kleshcheva ◽  
Nikolai A. Sivov ◽  
Dmitry I. Mendeleev

During radical polymerization of novel biocidal methacrylate guanidine monomers, a cyclic byproduct was discovered and identified as 2-imino-5-methyltetrahydropyrimidin-4(1H)-one (THP). Its methacrylate salt (MTHP) was synthesized and characterized via 1H and 13C NMR and pyrolysis chromatography. Synthesis conditions of both THP and MTHP were optimized to high yields, and both MTHP homopolymerization (in aqua) and copolymerization with diallyldimethylammonium chloride (in aqua in salt form) were successfully carried out with middle to high yields, providing a promising platform for potential tailored biocide polymers.


Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 164
Author(s):  
Ting-Yen Wang ◽  
Yu-Chia Su ◽  
Bao-Tsan Ko ◽  
Yu Hsu ◽  
Yu-Fang Zeng ◽  
...  

A series of chelated dehydroacetic acid–imine-based ligands L1H~L4H was synthesized by reacting dehydroacetic acid with 2-t-butylaniline, (S)-1-phenyl-ethylamine, 4-methoxylbenzylamine, and 2-(aminoethyl)pyridine, respectively, in moderate yields. Ligands L1H~L4H reacted with AlMe3 in toluene to afford corresponding compounds AlMe2L1 (1), AlMe2L2 (2), AlMe2L3 (3), and AlMe2L4 (4). All the ligands and aluminum compounds were characterized by IR spectra, 1H and 13C NMR spectroscopy. Additionally, the ligands L1H~L4H and corresponding aluminum derivatives 1, 3, and 4 were characterized by single-crystal X-ray diffractometry. The catalytic activities using these aluminum compounds as catalysts for the ε-caprolactone ring-opening polymerization (ROP) and styrene oxide-CO2 coupling reactions were studied. The results show that increases in the reaction temperature and selective solvent intensify the conversions of ε-caprolactone to polycaprolactone. Regarding the coupling reactions of styrene oxide and CO2, the conversion rate is over 90% for a period of 12 h at 90 °C. This strategy dispenses the origination of cyclic styrene carbonates, which is an appealing concern because of the transformation of CO2 into an inexpensive, renewable and easy excess carbon feedstock.


2021 ◽  
Author(s):  
Lisa Barilla ◽  
Terry L. Bogatay ◽  
Joy A. Davis ◽  
James R. Fienberg ◽  
Christopher E. Jensen ◽  
...  

Novel copolymers of vinyl acetate and oxy ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates, RPhCH=C(CN)CO2C2H5 (where R is 2-methoxy, 3-methoxy, 4-methoxy, 2-ethoxy, 4-ethoxy, 4-propoxy, 4-butoxy, 2,3-dimethoxy, 2,4-dimethoxy, 2,5-dimethoxy, 3,4-dimethoxy, 2,3,4-trimethoxy, 2,4,5-trimethoxy, 2,4,6-trimethoxy, 3,4,5-trimethoxy) were prepared in solution with radical initiation at 70C. The propenoates were synthesized by the piperidine catalyzed Knoevenagel condensation of ring-substituted benzaldehydes and ethyl cyanoacetate, and characterized by CHN analysis, IR, 1H and 13C-NMR. The compositions of the copolymers were calculated from nitrogen analysis and the structures were analyzed by IR, 1H and 13C-NMR. Thermal behavior of the copolymers was studied by DSC (Tg) and TGA. Decomposition of the copolymers in nitrogen occurred in two steps, first in the 160-350ºC range with residue (2.2-25.3 wt%), which then decomposed in the 500-650ºC range.


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