Comprehensive Investigation of the Adsorption, Corrosion Inhibitory Properties, and Quantum Calculations for 2-(2,4,5-Trimethoxybenzylidene) Hydrazine Carbothioamide in Mitigating Corrosion of XC38 Carbon Steel under HCl Environment.

This study investigates the inhibitory effects of 2-(2,4,5-trimethoxy benzylidene) hydrazine carbothioamide (TMBHCA) on the corrosion of carbon steel in a 1 M HCl solution across various concentrations. The assessment employs a comprehensive approach, combining gravimetric analysis, potentiodynamic polarization tests, and electrochemical impedance spectroscopy (EIS). Additionally, scanning electron microscopy (SEM) and quantum chemical calculations are employed to provide a thorough understanding of the corrosion inhibition mechanism. The influence of exposure time on mild steel corrosion is systematically examined. Results reveal a remarkable reduction in the corrosion rate of steel, with TMBHCA demonstrating its highest inhibition efficiency of 97.8% at 200 ppm. Potentiodynamic polarization studies characterize TMBHCA as a mixed-type inhibitor, while Nyquist plots illustrate increased charge transfer resistance and decreased double-layer capacitance with escalating TMBHCA concentrations. Consistency between weight loss measurements and electrochemical findings further validates the efficacy of TMBHCA as a corrosion inhibitor. SEM images substantiate and visually support the obtained results. An immersion test conducted at 25 °C over 28 days showcases a notable enhancement in TMBHCA efficiency (IE%) from 45.16% to 92.43% at 200 ppm as the immersion period progresses from 1 day to 28 days. This improvement is attributed to the augmented adsorption of inhibitor molecules on the steel surface over time. These comprehensive findings significantly contribute to our understanding of TMBHCA's corrosion inhibition behavior, emphasizing its potential as a highly efficient corrosion inhibitor for diverse industrial applications.

Crystal structure and Hirshfeld surface analysis of (Z)-4-{[4-(3-methyl-3-phenyl-cyclo-but-yl)thia-zol-2-yl]amino}-4-oxobut-2-enoic acid.

The title cyclo-butyl compound, C18H18N2O3S, was synthesized by the inter-action of 4-(3-methyl-3-phenyl-cyclo-but-yl)thia-zol-2-amine and maleic anhydride, and crystallizes in the ortho-rhom-bic space group P212121 with Z' = 1. The mol-ecular geometry is partially stabilized by an intra-molecular N-H⋯O hydrogen bond forming an S 1 1(7) ring motif. The mol-ecule is non-planar with a dihedral angle of 88.29 (11)° between the thia-zole and benzene rings. In the crystal, the mol-ecules are linked by O-H⋯N hydrogen bonds, forming supra-molecular ribbons with C 1 1(9) chain motifs. To further analyze the inter-molecular inter-actions, a Hirshfeld surface analysis was performed. The results indicate that the most important contributions to the overall surface are from H⋯H (43%), C⋯H (18%), O⋯H (17%) and N⋯H (6%), inter-actions.

Structural and spectroscopic characterization of 4-(3-methyl-3-phenylcyclobutyl)-2-(2-propylidenehydrazinyl)thiazole: A combined experimental and DFT analysis.

We investigated the structural and spectroscopic properties of the title compound by means of experimental and DFT quantum chemical methods. The crystal structure of compound was brought to light by single crystal X-ray diffraction method, and were characterized spectroscopically using FT-IR and NMR spectra. FT-IR spectrum in solid state was observed in the region 4000-400 cm(-1). The (1)H and (13)C NMR spectra were recorded in CDCl3 solution. The molecular geometry were those obtained from the X-ray structure determination was optimized using density functional theory (DFT/B3LYP) method with the 6-31G(d, p) and 6-31+G(d, p) basis sets in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles, torsion angles), vibrational assignments and chemical shifts of the title compound have been calculated theoretically and compared with the experimental data. Although theoretical calculations were carried out in gas phase, no significant differences in these values.

The levels of calcium and magnesium, and of selected trace elements, in whole blood and scalp hair of children with growth retardation.

OBJECTIVE: Metals such as copper (Cu), zinc (Zn), iron (Fe) are essential for human beings. Chronic metabolic disturbances may result from an excess or deficiency of these metals. Ca and Mg are also nutrient elements and play an important role in biological systems. Thus, it is very important to check regularly trace elements concentration in the body. The purpose of this study was to measure the content of Fe, Cu, Zn, Ca and Mg in whole blood and hair of children with growth retardation compared to that of controls. METHODS: A quantitative elemental analysis of whole blood and scalp hair of children with constitutional growth retardation (n = 27) and matched controls (n = 21) was used to find out correlation and possible changes, between growth retardation and healthy controls. Atomic absorption spectrophotometric (AAS) analysis of quantitative method was used to determine iron, zinc, copper, calcium and magnesium levels of whole blood and scalp hair. FINDINGS: The whole blood levels of Fe and Zn were significantly lower in children with growth retardation (P<0.05), but there were no differences in Cu, Ca and Mg concentrations in whole blood between children with growth retardation and healthy controls. The hair levels of Fe, Zn, Ca and Mg were significantly lower in children with growth retardation when compared to that of controls (P<0.05). The Cu concentrations in the hair of children with growth retardation and healthy controls showed no significant differences (P>0.05). CONCLUSION: The usefulness and significance of these elements in growth retardation should be discussed more detailed in the light of the most recent data.

1-(3-methyl-3-mesityl)-cyclobutyl-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone: X-ray structure, spectroscopic characterization and DFT studies.

The triazole compound 1-(3-Methyl-3-mesityl)-cyclobutyl-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone, (C23H26N4OS), was characterized by X-ray single crystal diffraction technique, IR NMR spectroscopy and quantum chemical computational methods as both experimental and theoretically. The compound crystallizes in the monoclinic space group P2(1)/c with Z=4. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) basis set in ground state and compared with the experimental data. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. The results of the calculations were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. Data of the title compound display significant structure correlation and provide the basis for future design of efficient materials having the derivatives of 1,2,4-triazole. From the optimized geometry of the molecule, vibrational frequencies, gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values, molecular electrostatic potential (MEP) distribution, non-linear optical properties and frontier molecular orbitals (FMOs) of the title compound were performed at B3LYP/6-311G(d,p). On the basis of theoretical vibrational analyses, the thermodynamic properties (standard heat capacities, standard entropies, and standard enthalpy changes) of the title compound at different temperatures have been calculated, revealing the correlations between Cp,m0, Sm0, ΔHm0 and temperatures. The predicted non-linear optical properties of the title compound are much greater than those of urea. Data of the title compound display significant structure-correlation and provide the basis for future design of efficient materials having the derivatives of 1,2,4-triazole.

1,1'-Bis(3-methyl-3-phenyl-cyclo-but-yl)-2,2'-(aza-nedi-yl)diethanol.

The title mol-ecule, C(26)H(35)NO(2), contains two cyclo-butane rings that adopt butterfly conformations and are linked by a -CH(OH)CH(2)NHCH(2)CH(OH)- bridge. In the crystal, N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds together with C-H⋯π inter-actions link the molecules.

(Z)-1-(3-Mesityl-3-methyl-cyclo-but-yl)-2-(morpholin-4-yl)ethanone oxime.

In the title compound, C(20)H(30)N(2)O(2), the cyclo-butane ring is puckered, with a dihedral angle of 19.60 (13)° between the two planes. In the crystal, the mol-ecules are linked by inter-molecular O-H⋯N and weak C-H⋯O hydrogen bonds, as well as a C-H⋯π hydrogen-bonding association.

2-Chloro-N-[4-(3-methyl-3-phenyl-cyclo-but-yl)-1,3-thia-zol-2-yl]-N'-(naphthalen-1-yl-methyl-idene)acetohydrazide.

In the mol-ecular structure of the title hydrazide derivative, C(27)H(24)ClN(3)OS, the acetohydrazide group is approximately planar, with a maximum deviation of 0.017 (3) Å. The dihedral angle between the naphthyl-ene system and the phenyl ring is 78.91 (18)°. The crystal structure is stabilized by one weak inter-molecular C-H⋯O hydrogen bond and two aliphatic C-H⋯π hydrogen-bonding associations.

Highly sensitive sensing of zinc(II) by development and characterization of a PVC-based fluorescent chemical sensor.

A sensor membrane with excellent performance based on 1-methyl-1-phenyl-3-[1-hydroxyimino-2-(succinimido)ethyl]cyclobutane has been developed for the determination of zinc(II) ions. The sensing membrane is capable of determining zinc(II) with an outstanding high selectivity over a dynamic range between 8.0×10(-8) and 1.6×10(-4) mol L(-1) with a limit of detection of 2.5×10(-8) mol L(-1) (1.6 µg L(-1)). It can be easily and completely regenerated by using 0.1 mol L(-1) EDTA solution. The optical sensor developed here was found to be stable, cost effective, easy to prepare, and has unique selectivity towards Zn(2+) ion with respect to common metal ions. The proposed sensor was then applied for the determination of zinc in tap water and hair samples with satisfactory results.

2-Chloro-N'-[4-(dimethyl-amino)-benzyl-idene]-N-[4-(3-methyl-3-phenyl-cyclo-but-yl)-1,3-thia-zol-2-yl]acetohydrazide.

The mol-ecular conformation of the title compound, C(25)H(27)ClN(4)OS, is stabilized by an intra-molecular benzyl-idine C-H⋯N(thia-zole) hydrogen bond. The thiazole ring makes dihedral angles of 12.0 (3) and 20.4 (2)°, respectively, with the phenyl and benzene rings, while the phenyl and benzene rings make a dihedral angle of 22.6 (2)°. The crystal packing involves weak inter-molecular thia-zole C-H⋯O(carbon-yl) and methyl C-H⋯π hydrogen-bonding associations.

An experimental and theoretical approach to the molecular structure of 2-(4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]thiazol-2-yl)isoindoline-1,3-dione.

The title compound, 2-{4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]thiazol-2-yl}isoindoline-1,3-dione (C(24)H(22)N(2)O(2)S), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2(1)/c with a = 19.7799(13) A, b = 6.7473(4) A, c = 15.7259(9) A and beta = 103.416(5) degrees . In addition, the molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) (1)H and (13)C chemical shift values of the title compound in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6-31G(d), 6-31 + G(d,p) and LANL2DZ basis sets, and compared with the experimental data. To determine conformational flexibility, molecular energy profile of the title compound was obtained by semi-empirical (AM1) calculations with respect to two selected degrees of torsional freedom, which were varied from -180 degrees to +180 degrees in steps of 5 degrees . Besides, molecular electrostatic potential, frontier molecular orbitals (FMO) analysis and thermodynamic properties of the title compound were investigated by theoretical calculations.

Experimental and theoretical investigation of the molecular and electronic structure of 5-(4-aminophenyl)-4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine.

The title molecule, 5-(4-aminophenyl)-4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine (C(20)H(21)N(3)S), was prepared and characterized by (1)H-NMR, (13)C-NMR, IR and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2(1)/c with a = 9.4350(5) A, b = 11.2796(6) A, c = 18.4170(8) A and beta = 113.378(3) degrees . In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) (1)H- and (13)C-NMR chemical shift values and atomic charges distribution of the title compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (DFT) (B3LYP) with 6-31G(d) basis set. To determine conformational flexibility, molecular energy profile of the title compound was obtained by semi-empirical (AM1) calculations with respect to two selected degrees of torsional freedom, which were varied from -180 degrees to +180 degrees in steps of 10 degrees . Besides, frontier molecular orbitals (FMO) analysis was performed by the B3LYP/6-31G(d) method.

Comparison of the concentration of trace metals (Ni, Zn, Co, Cu and Se), Fe, vitamins A, C and E, and lipid peroxidation in patients with prostate cancer.

The anticarcinogenic and antioxidant properties of vitamins A, C, E and pro- or antioxidant properties of trace metals have recently attracted increased attention. We examined the levels of antioxidant vitamins (A, C and E), selenium and malondialdehyde (MDA), and trace metals (Fe, Ni, Zn, Co and Cu) in patients with prostate cancer. In total, 41 subjects (21 controls and 20 prostate cancer patients) were included in the study. The levels of trace elements and Fe in whole blood were determined by atomic absorption spectrophotometry. Serum levels of Se were determined using a fluorimetric method, while a HPLC method was used for serum levels of vitamins and MDA. The levels of vitamins A and E were significantly lower and MDA levels were significantly higher (p<0.001) in patients with prostate cancer compared to controls. Serum vitamin C was significantly lower in patients with prostate cancer when compared to controls (p<0.01). Moreover, Se and Zn levels were also significantly lower, and levels of Ni, Co, and Cu were higher (p<0.001) in patients with prostate cancer than in controls. Fe levels were not significantly different in patients compared to controls (p>0.05). Our findings, together with the results of previous animal studies, suggest that the administration of vitamins A, C, and E, and Se and Zn may be beneficial in the prevention and treatment of human prostate cancer.

Benzoin 4-ethylthiosemicarbazone.

In the title compound, 2-hydroxy-1,2-diphenylethanone 4-ethylthiosemicarbazone, C17H19N3OS, the thiosemicarbazone moiety is planar and has an E configuration. The planar phenyl rings make dihedral angles of 82.34 (8) and 8.07 (17) degrees with the plane of the thiosemicarbazone moiety. The crystal structure contains two intramolecular (N-H...O and N-H...N) and one intermolecular interaction (O-H...S), as well as two C-H...pi(benzene) interactions. Molecules are stacked in columns running along the a axis. Molecules in each column are connected to each other by means of linear O-H...S hydrogen bonds and C-H...pi interactions. In addition, there are also C-H...pi(benzene) interactions between the columns.

Synthesis, antibacterial and antifungal activity of some new thiazolylhydrazone derivatives containing 3-substituted cyclobutane ring.

A series of Schiff bases, combining 2,4-disubstituted thiazole and cyclobutane rings, and hydrazone moieties in the same molecule, was synthesized, characterized and evaluated for screening antibacterial and antifungal activities on microorganisms, respectively, on four bacteria and Candida tropicalis. The structures of original compounds were confirmed by analytical and spectroscopic (FT-IR, (1)H NMR and (13)C NMR) methods and elemental analysis. Both the antibacterial and antifungal activities and MIC values of compounds were reported. Among the tested compounds, the most effective compound providing a MIC value of 16 microg ml(-1) are 2 against C. tropicalis and Bacillus subtilis and 3 against B. subtilis only.

4-Bromo-2-[[4-(3-mesityl-3-methylcyclobutyl)thiazol-2-yl]hydrazonomethyl]phenol, with N-H...N, C-H...pi and pi-pi interactions.

The title compound, C24H26BrN3OS, crystallizes in the triclinic space group P-1, with two independent molecules in the asymmetric unit. The molecules adopt an E geometry about the azomethine C=N double bond. The structure is stabilized as dimers by N-H...N hydrogen bonding. C-H...pi and pi-pi interactions are also effective in the crystal packing.

Studies on the synthesis and reactivity of novel benzofuran-2-yl-[3-methyl-3-phenylcyclobutyl] methanones and their antimicrobial activity.

Preparation in excellent yields of cyclobutyl benzofuran-2-yl- and naphthofuran- 2-yl-ketones, the corresponding ketoximes and thiosemicarbazones, ether derivatives of the ketoximes and thiazoles derived from the thiosemicarbazones are described. Two of the synthesized compounds have been tested against eight different microorganisms and found to be active against some of the species studied.

Synthesis, reactivity and biological activity of novel bisbenzofuran-2-yl-methanone derivatives.

Preparation of bisbenzofuran-2-yl-methanone (1), the corresponding ketoxime 4, semicarbazone and thiosemicarbazone 3a and 3b, ether derivatives of the ketoximes 5a-j and the alcohol 2 are described. These substances have been prepared in excellent yields. All the synthesized compounds except 5i have been tested against five different microorganisms and some of them were found to be active against some of the species studied.

Effects on rat testes of the thiosemicarbazone derivative Schiff base (4-(1-phenylmethylcyclobutane-3-yl)-2-(2-hydroxybenzylidenehydrazino)thiazole) and its cadmium(II) complex.

The aim of this study was to investigate structural and biochemical changes in testes of rats treated with the thiosemicarbazone derivative thiazole ring Schiff base, (4-(1-phenyl-methylcyclobutane-3-yl)-2-(2-hydroxybenzylidene-hydrazino) thiazole (L), and its Cd(II) complex (CdL(2)). The animals were divided into three groups. Group I was designated as control. The rats in groups II and III were injected subcutaneously with L or CdL(2) respectively at 150-mg kg(-1) doses at 3-day intervals for 15 days. At the end of the study, blood samples were collected for biochemical analysis, and testes were removed for histological examinations. Serum levels of vitamin A, E and MDA of the L-injected group were similar to the control group. While CdL(2) treatment decreased serum vitamin A and E levels, it increased the MDA level compared to other groups. Histologically, the testes structures of L-treated animals were similar to the control. Spermatogenic cells in seminiferous tubules of CdL(2)-treated animals displayed necrosis. Nuclei of spermatogonia and primary spermatocytes were pyknotic and heterochromatic. Homogenous pink particles were present in place of the spermatids. The interstitial areas were oedematous and intertubular vessels were plugged. In conclusion, the present results indicate that L does not cause biochemical and morphological alterations, but its Cd(II) complex has degenerative effects in normal rat testes.

1-Methyl-1-phenyl-3-[1-hydroxyimino-2-(succinimido)ethyl]cyclobutane.

In the title compound, C17H20N2O3, the cyclobutane ring is puckered, with a dihedral angle of 19.11 (15) degrees. The 1-phenyl and 3-[1-hydroxyimino-2-(succinimido)ethyl] groups are in cis positions. The molecules are linked by O-H...O and C-H...pi(benzene) interactions, forming a two-dimensional network.