Vibrational investigation of 1-cyclopentylpiperazine: A combined experimental and theoretical study

FT-IR and Raman spectra of 1-cyclopentylpiperazine(1cppp)have been experimentally examined in the region of 4000–200cm-1.The optimized geometric parameters,conformational equilibria,normal mode frequencies and corresponding vibrational assignments of 1cppp(C9H18N2)are theoretically examined by means of B3LYP hybrid density functional theory(DFT)method together with 6-31++G(d,p)basis set.On the basis of potential energy distribution(PED)reliable vibrational assignments have been made and the thermodynamics functions,highest occupied and lowest unoccupied molecular orbitals(HOMO and LUMO)of 1cppp have been predicted.Calculations are employed for four different conformations in C1 and Cs point groups of 1cppp in gas phase.Comparison between the experimental and theoretical results indicates that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters,vibrational frequencies and assignments.Furthermore,C1(equatorial-axial)point group has been found as the most stable conformer of 1cppp.     

Effects of hydrochloric acid treatment on structure characteristics and C<Subscript>2</Subscript>H<Subscript>4</Subscript> adsorption capacities of Ünye bentonite from Turkey: a combined FT-IR,XRD, XRF,TG/DTA and MAS NMR study

In this study, a bentonite sample from Ünye, Turkey was treated with various HCl solutions (0.1, 1.0 and 5.0 M) at 90 °C during 3 and 6 h. X-ray diffraction (XRD), X-ray fluorescence (XRF), differential thermal analysis (DTA), thermogravimetric analysis (TG), Fourier transform infrared (FT-IR), magic angle spinning nuclear magnetic resonance (²⁹Si and ²⁷Al MAS NMR) and surface area measurement methods were employed in order to investigate the structural and thermal changes occurring as a result of the acid activation. The data for the adsorption of C₂H₄ obtained at 273 K and pressures up to 100 kPa correlated with structural properties of the acid treated bentonite samples. With the increase of both concentration of acid solution and treatment time, the specific surface area values and the retentions of C₂H₄ gas of bentonite samples increased. Bentonite treated with 5.0 M HCl for 6 h adsorbed C₂H₄ most effectively.     

Adsorption Mechanisms of 6-Chloro-3-Hydroxy-2-Pyrazinecarboxamide on Pristine,Si- and Al-Doped C<Subscript>60</Subscript> Fullerenes: A DFT Study

Fullerenes have been of research interest and they have been particularly studied for their possible applications as drug delivery vehicles. In the present research, the optimized molecular geometries, electronic properties and the possible interaction mechanisms between C₆₀, Si- or Al-doped C₆₀ and 6-chloro-3-hydroxy-2-pyrazinecarboxamide were investigated using quantum mechanical calculations. The calculated binding energies to the Si- and Al-doped fullerenes suggest that doping of fullerene nanocage enhances the interaction mechanism and alters the chemical and electronic properties. The results and parameters found in this research reveal further insight into drug delivery systems.     

FT-IR and NMR investigation of 2-(1-cyclohexenyl)ethylamine: a combined experimental and theoretical study

FT-IR and (1)H, (13)C, DEPT, HETCOR, COSY, and NOESY NMR spectra of 2-(1-cyclohexenyl)ethylamine (CyHEA) have been reported for the first time. The vibrational frequencies and (1)H, (13)C NMR chemical shifts of CyHEA (C(8)H(15)N) have been calculated by means of the Hartree-Fock (HF), Becke-Lee-Yang-Parr (BLYP) and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31 G(d) and 6-31 G(d,p) basis sets, respectively. The comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF and BLYP approach for vibrational frequencies and predicting NMR properties.     

System size and centrality dependence of charged hadron transverse momentum spectra in Au + Au and Cu + Cu collisions at square root of SNN = 62.4 and 200 GeV

We present transverse momentum distributions of charged hadrons produced in Cu + Cu collisions at square root of SNN = 62.4 and 200 GeV. The spectra are measured for transverse momenta of 0.25 < pT < 5.0 GeV/c at square root of SNN = 62.4 GeV and 0.25 < pT < 7.0 GeV/c at square root of SNN = 200 GeV, in a pseudorapidity range of 0.2 < eta < 1.4. The nuclear modification factor R(AA) is calculated relative to p + p data at both collision energies as a function of collision centrality. At a given collision energy and fractional cross section, R(AA) is observed to be systematically larger in Cu + Cu collisions compared to Au + Au. However, for the same number of participating nucleons, R(AA) is essentially the same in both systems over the measured range of pT, in spite of the significantly different geometries of the Cu + Cu and Au + Au systems.     

Effect of Ethanol on the Photovoltaic Performance of ZnO Based Dye Sensitized Solar Cells

Crystallography Reports - In this study, ZnO particles were grown at different ethanol–water concentrations by using a simple hydrothermal method at 97°C. The changes in structure and...     

Thermal behavior and immersion heats of selected clays from Turkey

Four clays (two bentonites and two kaolinites) from Turkey were investigated by X-ray diffraction (XRD), thermal analysis (DTA/TG-DSC) and surface area measurement techniques. Mineralogically bentonite samples were characterized low concentration of montmorillonite and high level of impurities. Both kaolinite samples mainly contained kaolinite and quartz as major mineral. TG-DTA curves of all clay samples were measured in the temperature range 30–1200 °C. The total % weight losses for the bentonite samples (B1 and B2) and the kaolinite samples (K1 and K2) were determined as 14.50, 13.42, 5.55 and 11.85%, respectively. Differential Scanning Calorimeter (DSC) analyses of samples were carried out by heating the samples from 30 to 550 °C. The immersion heats of clay samples were measured using with a Calvet-type C-80 calorimeter. The higher exothermic Q_imm values were determined for bentonite samples compared to kaolinite samples.     

Vibrational spectroscopic investigation of methyl(5-[2-thienylcarbonyl]-1H-benzimidazol-2-yl: A comparative density functional study

FT-IR and Raman spectra of methyl(5-[2-thienylcarbonyl]-1H-benzimidazol-2-yl (nocodazole) are experimentally examined in the region of 4000–400 cm^?1. The optimized geometric parameters, conformational equilibria, normal mode frequencies, and corresponding vibrational assignments of nocodazole (C₁₄H₁₁N₃O₃S) calculated by means of the B3LYP hybrid density functional theory (DFT) method using the 6-31++G(d,p) basis set. Vibrational assignments are made based on the total energy distribution (TED) and the thermodynamic functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of nocodazole are calculated. Calculations are employed for four energetically possible conformers of nocodazole (N1, N2, N3, and N4) in the gas phase. A comparison between the experimental and theoretical results indicates that the B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers if calculated values are scaled properly and the structural parameters.     

DFT, FT-Raman, and FT-IR investigations of 1-cyclopropylpiperazine

FT-IR and FT-Raman spectra of 1-cyclopropylpiperazine (1cppp) are experimentally examined in the range 4000-200 cm^?1. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1cppp C₇H₁₄N₂ are theoretically examined by means of B3LYP hybrid density functional theory (DFT) with the 6–31++G(d,p) basis set. Based on the potential energy distribution (PED) reliable vibrational assignments are made and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1cppp are predicted. Calculations are performed for four different conformations in two point groups of 1cppp in the gas phase. A comparison between the experimental and theoretical results indicates that the B3LYP method is able to provide satisfactory results for the prediction of vibrational frequencies, structural parameters, and assignments. Furthermore, the C _s (equatorial-equatorial) point group is found as the most stable conformer of 1cppp.     

System size, energy, pseudorapidity, and centrality dependence of elliptic flow

This Letter presents measurements of the elliptic flow of charged particles as a function of pseudorapidity and centrality from Cu-Cu collisions at 62.4 and 200 GeV using the PHOBOS detector at the Relativistic Heavy Ion Collider. The elliptic flow in Cu-Cu collisions is found to be significant even for the most central events. For comparison with the Au-Au results, it is found that the detailed way in which the collision geometry (eccentricity) is estimated is of critical importance when scaling out system-size effects. A new form of eccentricity, called the participant eccentricity, is introduced which yields a scaled elliptic flow in the Cu-Cu system that has the same relative magnitude and qualitative features as that in the Au-Au system.