Molecular structure and vibrational assignment of melaminium phthalate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

The molecular geometry, the normal mode frequencies and corresponding vibrational assignment of melaminium phthalate (C₃H₇N₆⁺·C₈H₅O₄⁻) in the ground state were performed by HF and B3LYP levels of theory using the 6-31G(d) basis set. The optimized bond length numbers with bond angles are in good agreement with the X-ray data. The vibrational spectra of melaminium phthalate which is calculated by HF and B3LYP methods, reproduces vibrational wave numbers with an accuracy which allows reliable vibrational assignments. The title compound has been studied in the 4000–100 cm⁻¹ region where the theoretical evaluation and assignment of all observed bands were made.     

Existence results to a nonlinear p(k)-Laplacian difference equation

In the present paper, by using variational method, the existence of non-trivial solutions to an anisotropic discrete non-linear problem involving p(k)-Laplacian operator with Dirichlet boundary condition is investigated. The main technical tools applied here are the two local minimum theorems for differentiable functionals given by Bonanno.     

Existence and multiplicity of the solutions of the p(x)–Kirchhoff type equation via genus theory

In this paper, by using variational approach and Krasnoselskii's genus theory, we show the existence and multiplicity of the solutions of the p(x)‐Kirchhoff type equation. Copyright © 2011 John Wiley & Sons, Ltd.     

Effect of irradiation on ethyl 2‐amino‐4,5,6,7‐tetrahydrobenzo[b]thiophene‐3‐carboxylate: an ESR study

Ethyl 2‐amino‐4,5,6,7‐tetrahydrobenzo[b]thiophene‐3‐carboxylate [C₁₁H₁₅NO₂S] was synthesized by the Gewald method. Its single crystals were grown from an alcohol/ethyl acetate solution at 15 °C and characterized using IR and ¹H‐NMR. These single crystals were irradiated for 72 h at 298 K by a ⁶⁰Co gamma source with a dose speed of 0.864 kGy/h. After irradiation, electron spin resonance (ESR) measurements were carried out to study radiation‐induced radicals in the temperature range from 120 to 450 K. Additionally, for the single crystal, ESR angular dependencies were measured in the xy, xz and yz planes of the substance. This irradiated single crystal was analyzed based on the ESR spectra. Analysis of the spectra revealed that the radical was formed by a C–H bond fission at the carbon end of the substance. It was also observed that the color of the sample changed after irradiation. The hyperfine and g parameters were determined from the experimental spectra. It was inferred from these results that the hyperfine parameters and g value exhibited anisotropic behavior. The average values of these parameters were calculated as follows: g = 2.0088, A_H1=H2 = 20.70 G, A_H3=H4 = 10.80 G, A_Ha = 4.59 G, A_Hb = 3.24 G and, A_N = 6.10 G. Copyright © 2011 John Wiley & Sons, Ltd.     

Synthesis,antioxidant activity and SAR study of novel spiro-isatin-based Schiff bases

Molecular Diversity - A new series of 21 Schiff bases of spiro-isatin was synthesized, and their DPPH, CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant...     

Computer-simulated determination of isoconcentration lines for unsteady diffusion in a cylindrical body

The diffusion functions in the radial and axial directions of a cylindrical body are evaluated using an iterative method and a computer plotter system. For a given total concentration and relative radius, the relative height of this cylinder is calculated. Using the above parameters new diagrams for isoconcentration lines are plotted.

---

Die Bestimmung von Isokonzentrationslinien für instationäre Diffusion in einem zylindrischen Körper

Zusammenfassung Nach einer iterativen Methode und mit Hilfe eines Computers wird versucht, die Diffusionsfunktionen in den radialen und axialen Richtungen eines zylindrischen Körpers zu berechnen. Für eine vorgegebene Gesamtkonzentration und einen relativen Radius wird die relative Höhe des Zylinders ermittelt. Bei Anwendung der obigen Parameter werden neue Diagramme für Isokonzentrationslinen dargestellt.

     

Modeling the free radical polymerization of acrylates

Acrylates have gained importance because of their ease of conversion to high‐molecular‐weight polymers and their broad industrial use. Methyl methacrylate (MMA) is a well‐known monomer for free radical polymerization, but its α‐methyl substituent restricts the chemical modification of the monomer and therefore the properties of the resulting polymer. The presence of a heteroatom in the methyl group is known to increase the polymerizability of MMA. Methyl α‐hydroxymethylacrylate (MHMA), methyl α‐methoxymethylacrylate (MC₁MA), methyl α‐acetoxymethylacrylate (MAcMA) show even better conversions to high‐molecular‐weight polymers than MMA. In contrast, the polymerization rate is known to decrease as the methyl group is replaced by ethyl in ethyl α‐hydroxymethylacrylate (EHMA) and t‐butyl in t‐butyl α‐hydroxymethylacrylate (TBHMA). In this study, quantum mechanical tools (B3LYP/6‐31G*) have been used in order to understand the mechanistic behavior of the free radical polymerization reactions of acrylates. The polymerization rates of MMA, MHMA, MC₁MA, MAcMA, EHMA, TBHMA, MC₁AN (α‐methoxymethyl acrylonitrile), and MC₁AA (α‐methoxymethyl acrylic acid) have been evaluated and rationalized. Simple monomers such as allyl alcohol (AA) and allyl chloride (AC) have also been modeled for comparative purposes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005     

Molecular structure, IR and NMR spectra of 2,6 distyrylpyridine by density functional theory and ab initio Hartree-Fock calculations

Vibrational frequencies and gauge including atomic orbital (GIAO) 13C NMR and 1H NMR chemical shift values of 2,6 distyrylpyridine (C21H17N) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. These methods are proposed as a tool to be applied in the structural characterization of 2,6 distyrylpyridine (C21H17N). The title compound has C2v point group, thus providing useful support in the interpretation of experimental IR data. In addition, obtained results were related to the linear correlation plot of experimental 13C NMR, 1H NMR chemical shifts values and IR data.     

Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, (1)H and (13)C NMR chemical shift values of 8-hydroxy-1-methylquinolinium iodide monohydrate [(C(10)H(10)NO)(+)I(-)H(2)O] in the ground state were performed by HF and B3LYP levels of theory using the LanL2DZ basis set. The optimized bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by HF and DFT methods, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The title compound [(C(10)H(10)NO)(+)I(-)H(2)O] have been studied theoretically in the 4, 000-200 cm(-1) region and the assignment of all the observed bands were made. The analysis of the infrared spectra indicates that there are some structure-spectra correlations. These methods are proposed as a tool to be applied in the structural characterization of 8-hydroxy-1-methylquinolinium iodide monohydrate [(C(10)H(10)NO)(+)I(-)H(2)O], and thus providing useful support in the interpretation of experimental NMR data.     

Functionalization and crosslinking reactions of ethyl-α-hydroxymethylacrylate

Ethyl-α-hydroxymethylacrylate (EHMA) was esterified with hexanoyl chloride in 80% yield. The homopolymer of the hexanoate ester was found to be a glassy thermoplastic and soluble polymer. Copolymerization of the hexanoate ester with EHMA in varying ratios gave polymers that were thermoplastic and more soluble as a result of internal lubrication of the long alkyl pendant groups. Copolymers with styrene were synthesized with relatively high conversion. Reaction of EHMA with adipoyl chloride gave a bis-ester which served as crosslinking agent when copolymerized with different monomers including EHMA itself. In a separate synthesis EHMA was reacted with toluenediisocyanate (TDI). In the absence of catalyst a monourethane was formed. This monomer still contains one isocyanate function and is capable of further reactions subsequent to double bond addition polymerization. This reaction was also carried out on poly-EHMA, with or without catalyst. The products were the mono and the crosslinked bisurethanes as expected. Thus, acyl chlorides and isocyanates were found to be excellent reagents for derivatization of EHMA. © 1993 John Wiley & Sons, Inc.