Vibrational spectroscopic and conformational studies of 1-(4-pyridyl)piperazine

Possible stable conformers of the 1-(4-pyridyl)piperazine (1-4pypp) molecule were experimentally and theoretically studied by FT-IR and Raman spectroscopy. FT-IR and Raman spectra were recorded in the region of 4000–200 cm⁻¹. Optimized geometric structures related to the minimum on the potential energy surface were investigated by the B3LYP hybrid density functional theory method using the 6-31G(d) basis set. Comparison of the experimental and theoretical results indicates that the density functional B3LYP method provides satisfactory results for the prediction of vibrational wavenumbers and structural parameters and equatorial-equatorial (e-e) isomer is supposed to be the most stable form of the 1–4pypp molecule.     

Investigation of clinoptilolite rich natural zeolites from Turkey: a combined XRF,TG/DTG,DTA and DSC study

Turkey clinoptilolite-rich tuffs from Gördes and Bigadiç regions of western of Anatolia and their exchanged forms (K⁺, Na⁺, Mg²⁺ and Ca²⁺) were characterized by TG/DTG-DTA, DSC and XRF methods and the surface areas were also determined for both tuffs. TG-DTG and DTA curves of all clinoptilolite samples were measured in the temperature range 30–1000 °C. All clinoptilolite samples had major, rapid mass losses between 30 and 200 °C, with slower and less significant mass losses at higher temperatures. The mass loss of the Natural-G is 9.54% while that of the Natural-B sample is 10.50%. Water content increases in the order of K < Na < Ca < Mg for Bigadiç clinoptilolite samples and in the following sequence K < Na < Mg < Ca for Gördes clinoptilolite samples. One mass loss step for all clinoptilolite samples was observed using differential scanning calorimeter (DSC) in the range of 30–550 °C.     

Dye-sensitized solar cells fabricated with black raspberry, black carrot and rosella juice

In this work, dye sensitized solar cells (DSSC’s) were constructed from black raspberry (Rubus Ideaus), black carrot (Daucuscarota L.) and rosella juice (Hibiscus Sabdariffa L.). In order to fabricate a DSSC the fluorine-doped tin (IV) oxide (FTO) thin films obtained by using spray pyrolysis technique were used as a substrate. TiO₂ films on FTO layers were prepared by doctor-blading technique. Platinum-coated counter electrode and liquid Iodide/Iodine electrolyte solution were used to fabricate DSSC’s. The efficiencies of solar cells produced with black carrot, rosella and black raspberry juice were calculated as 0.25%, 0.16% and 0.16% respectively, under a sunny day in Kahramanmaraş-Turkey.     

Vibrational spectroscopic study on some Hofmann-Td type clathrates: Ni(4-phenylpyridine)2M(CN)4·2G (M=Cd or Hg, G=1,4-dioxane)

New Hofmann-T(d) type clathrates in the form of Ni(4-Phpy)(2)M(CN)(4)·2G (where 4-Phpy=4-phenylpyridine, M=Cd or Hg and G=1,4-dioxane) have been prepared in powder form and their FT-IR and Raman spectra have been reported. The results suggest that these compounds are similar in structure to the Hofmann-T(d) type clathrates.     

Thermal and gas (CH4 and C2H4) adsorption characteristics of nitric acid-treated clinoptilolite

In this study, in order to consider the effect of the time of the nitric acid treatment on thermal, structural and gas adsorption properties, clinoptilolite was modified with 1.0 M acid solutions at 80 °C for 2, 4, 6, 12 and 24 h. Structural and thermal properties of natural and acid-treated clinoptilolites were investigated by powder X-ray diffraction, X-ray fluorescence, thermogravimetric analysis, differential thermal analysis and nitrogen adsorption methods. Methane (CH₄) and ethylene (C₂H₄) are hazardous gases for human and plant health, respectively. Therefore, some measures should be taken to reduce emissions of methane and ethylene. CH₄ and C₂H₄ adsorption capacities of clinoptilolite (CLN) from Turkey and that of acid-treated forms at 273 K up to 100 kPa were found between 0.556–0.683 and 0.470–1.295 mmol g^?1, respectively.

     

FT-IR spectroscopic investigation of some Hofmann type complexes: M(1-phenylpiperazine)2Ni(CN)4 (M=Ni, Co, Cd, Pd or Mn)

New Hofmann type complexes in the form of M(pp)(2)Ni(CN)(4) (where pp=1-phenylpiperazine and M=Ni, Co, Cd, Pd or Mn) have been prepared in powder form and their infrared spectra have been reported in the range of (4000-400) cm(-1). The thermal behaviours of these complexes have been investigated by differential thermal analysis (DTA) and thermo-gravimetric analysis (TGA). Ni(pp)(2)Ni(CN)(4) complex has been examined via transmission electron microscope (TEM). The results suggest that these compounds are similar in structure to Hofmann type complexes and their structures consist of polymeric layers |M-Ni(CN)(4)|(infinity) with the pp molecule bounded to the metal atom (M).     

FT-IR and NMR investigation of 1-phenylpiperazine: a combined experimental and theoretical study

FT-IR and (1)H, (13)C, DEPT, COSY, NOESY, HETCOR, INADEQUATE NMR spectra of 1-phenylpiperazine (pp) have been reported for the first time except for its (1)H NMR spectrum. The vibrational frequencies and (1)H, (13)C NMR chemical shifts of pp (C(10)H(14)N(2)) have been calculated by means of the Hartree-Fock (HF) and Becke-Lee-Yang-Parr (BLYP) or Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31G(d) and 6-31G(d,p) basis sets, respectively. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF and BLYP approach for predicting vibrational frequencies and NMR properties.     

Structural and Morphological Properties of Boron Doped V2O5 Thin Films: Highly Efficient Photocatalytic Degradation of Methyl Blue

Russian Journal of Applied Chemistry - Boron doped vanadium thin films were fabricated on the micro-slide glass substrates by spray pyrolysis technique at substrate temperature of 400°C....     

H, C NMR and JCH coupling constants investigation of 4-Phenylpyridine: A combined experimental and theoretical study

Proton coupled and uncoupled ¹³C, ¹H, DEPT, COSY and HETCOR NMR spectra of 4-Phenylpyridine (4-Phpy) have been reported for the first time except for its ¹H NMR spectrum. In order to provide a precise structural elucidation for carbon atoms those have very close chemical shifts to each other, the magnitude of ⁿJ_CH (n=1,2,3) coupling constants of 4-Phpy (C₁₁H₉N) have also been investigated. ¹³C, ¹H NMR chemical shifts and ^1-3J_CH coupling constants of 4-Phpy have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Moreover, the optimized parameters (bond lengths, bond and torsion angles) of 4-Phpy have been calculated with B3LYP at 6-31G(d) level in methanol (ε=32.63). Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.