: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Hydrogen production, storage, transportation and key challenges with applications: A review

Pyrolysis is one of the potential routes to harness energy and useful chemicals from biomass. The major objective of biomass pyrolysis is to produce liquid fuel, which is easier to transport, store and can be an alternative to energy source. The yield and composition of pyrolysis oil depend upon biomass feedstock and operating parameters. It is often necessary to explore about the effect of variables on response yield and instinct about their optimization. This study reviews operating variables from existing literature on biomass pyrolysis. The major operating variables include final pyrolysis temperature, inert gas sweeping, residence times, rate of biomass heating, mineral matter, size of biomass particle and moisture contents of biomass. The scope of this paper is to review the influence of operating parameters on production of pyrolysis oil.

A review on operating parameters for optimum liquid oil yield in biomass pyrolysis

Microwave-assisted leaching—a review

The design and synthesis of metal oxide nanomaterials is one of the key steps for achieving highly efficient energy conversion and storage on an industrial scale. Solution combustion synthesis (SCS) is a time- and energy-saving method as compared with other routes, especially for the preparation of complex oxides which can be easily adapted for scale-up applications. This review summarizes the synthesis of various metal oxide nanomaterials and their applications for energy conversion and storage, including lithium-ion batteries, supercapacitors, hydrogen and methane production, fuel cells and solar cells. In particular, some novel concepts such as reverse support combustion, self-combustion of ionic liquids, and creation of oxygen vacancies are presented. SCS has some unique advantages such as its capability for in situ doping of oxides and construction of heterojunctions. The well-developed porosity and large specific surface area caused by gas evolution during the combustion process endow the resulting materials with exceptional properties. The relationship between the structural properties of the metal oxides studied and their performance is discussed. Finally, the conclusions and perspectives are briefly presented.

Solution combustion synthesis of metal oxide nanomaterials for energy storage and conversion

Pyrolysis of Turkish Zonguldak bituminous coal. Part 1. Effect of mineral matter

Raw coal, HCl-treated coal, and HCl−HF treated coal samples ZnCl2, NiCl2, CoCl2, CuCl2, and Fe2O3·SO4 as catalysts were pyrolyzed under various temperature and time conditions in an inert atmosphere. The conversion of organic matter was calculated. The change in the aliphatic hydrogen and the degree of aromatic condensation by FTIR technique have been examined a function of temperature, time, and catalyst type. The volumetric swelling ratio of the chars obtained in different experimental conditions have been measured using the pyridine swelling technique, and the extent of cross-linking in the macromolecular network of chars was examined. It was found that the cross-linking increased with the catalysts.

Effect of Catalysts on the Pyrolysis of Turkish Zonguldak Bituminous Coal

Chemical desulfurization of Turkish Cayirhan lignite with HI using microwave and thermal energy

A new series of diorganotin complexes of the type R2SnL (L1: N-(2-hydroxy-5-chlorophenyl)- 3-ethoxysalicylideneimine, R = Me, (Me2SnL1), R = n-Bu, (n-Bu2SnL1), R = Ph, (Ph2SnL1), L2: N-(2-hydroxy-4-nitro-5-chlorophenyl)-3-ethoxysalicylideneimine, R = Ph, Ph2SnL2, L3: N-(2-hydroxy-4-nitrophenyl)-3-methoxysalicylideneimine, R = Me, (Me2SnL3), R = n-Bu, (n-Bu2SnL3), L4: N-(2-hydroxy-4-nitrophenyl)-3-ethoxysalicylideneimine, R = Me, (Me2SnL4), R = n-Bu, (n-Bu2SnL4)) were synthesized and characterized by elemental analysis, infrared (IR), 1H, and 13C NMR mass spectroscopic techniques, and electrochemical measurements. Ph2SnL1 and Ph2SnL2 were also characterized by X-ray diffraction analysis and were found to show a fivefold C2NO2 coordination geometry nearly halfway between a trigonal bipyramidal and distorted square pyramidal arrangement. The CSnC angles in the complexes were calculated using Lockhart's equations with the 1J(117/119Sn-13C) and 2J(117/119Sn-1H) values from the 1H NMR and 13C NMR spectra. Biocidal activity tests against several micro-organisms and some fungi indicate that all the complexes are mildly active against Gram (+) bacteria and the fungi, A. niger and inactive against Gram (−) bacteria. © 2010 Wiley Periodicals, Inc. Heteroatom Chem 21:373–385, 2010; View this article online at wileyonlinelibrary.com. DOI 10.1002/hc.20628

Synthesis, characterization, and in vitro antimicrobial activities of organotin(IV) complexes of Schiff bases with ONO-type donor atoms

A series of neutral complexes, namely, [N-(2-hydroxy-4-nitrophenyl)-3-hydroxysalicylideneiminato]- diphenyltin(IV) (Ia), [N-(2-hydroxy-4-nitrophenyl)-3-methoxysalicylideneiminato]diphenyltin(IV) (IIa) and [N-(2-hydroxy-4-nitrophenyl)-3-ethoxysalicylideneiminato]diphenyltin(IV) (IIIa) were prepared by the reaction of diphenyltin dichloride on the corresponding Schiff bases. The Schiff bases were the reaction products of 2-hydroxy-4-nitroaniline and appropriate salicylaldehydes. All the compounds were characterized by elemental analysis, 1H-NMR, 13C-NMR, IR and mass spectroscopy. Compound IIIa was also characterized by single crystal X-ray diffraction and shows a C2NO2 coordination geometry nearly half-way between a trigonal bipyramidal and square pyramidal arrangement. In the solid state, π− π interactions exist between the aniline fragments of neighbouring molecules. Copyright © 2007 John Wiley & Sons, Ltd.

Synthesis and characterization of diorganotin(IV) complexes of Schiff bases with ONO‐type donors and crystal structure of [N‐(2‐hydroxy‐4‐nitrophenyl)‐3‐ethoxysalicylideneiminato]diphenyltin(IV)

Nurşen Altuntaş Öztaş

Papers

Pyrolysis of Turkish Zonguldak bituminous coal. Part 1. Effect of mineral matter

Effect of Catalysts on the Pyrolysis of Turkish Zonguldak Bituminous Coal

Chemical desulfurization of Turkish Cayirhan lignite with HI using microwave and thermal energy

Synthesis, characterization, and in vitro antimicrobial activities of organotin(IV) complexes of Schiff bases with ONO-type donor atoms

Synthesis and characterization of diorganotin(IV) complexes of Schiff bases with ONO‐type donors and crystal structure of [N‐(2‐hydroxy‐4‐nitrophenyl)‐3‐ethoxysalicylideneiminato]diphenyltin(IV)