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Putz M.V.,West University of Timisoara | Ori O.,West University of Timisoara | Ori O.,Actinium Chemical Research
Molecules | Year: 2014

This work advances the modeling of bondonic effects on graphenic and honeycomb structures, with an original two-fold generalization: (i) by employing the fourth order path integral bondonic formalism in considering the high order derivatives of the Wiener topological potential of those 1D systems; and (ii) by modeling a class of honeycomb defective structures starting from graphene, the carbon-based reference case, and then generalizing the treatment to Si (silicene), Ge (germanene), Sn (stannene) by using the fermionic two-degenerate statistical states function in terms of electronegativity. The honeycomb nanostructures present ?-sized Stone-Wales topological defects, the isomeric dislocation dipoles originally called by authors Stone-Wales wave or SWw. For these defective nanoribbons the bondonic formalism foresees a specific phase-transition whose critical behavior shows typical bondonic fast critical time and bonding energies. The quantum transition of the ideal-to-defect structural transformations is fully described by computing the caloric capacities for nanostructures triggered by ?-sized topological isomerisations. Present model may be easily applied to hetero-combinations of Group-IV elements like C-Si, C-Ge, C-Sn, Si-Ge, Si-Sn, Ge-Sn. © 2014 by the authors; licensee MDPI, Basel, Switzerland.

Cataldo F.,Actinium Chemical Research | Cataldo F.,University of Tuscia
Ozone: Science and Engineering | Year: 2015

Highly pure ethyl oleate and ethyl elaidate were ozonized to their secondary ozonides (respectively EO-SOZ and EE-SOZ). The decomposition enthalpies of EO-SOZ and EE-SOZ were determined by DSC (Differential Scanning Calorimetry) and found, respectively, at --266 kJ/mol and --264 kJ/mol, a value much closer to the theoretically calculated upper limit of --278 kJ/mol than the decomposition enthalpy of --243 kJ/mol measured on EO-SOZ prepared from an ethyl oleate sample conforming to the European Pharmacopoeia. Although a considerable amount of heat was liberated, EO-SOZ and EE-SOZ cannot be defined as explosive based on their DSC traces at a heating rate of 10 °C/min. Pure EO-SOZ and EE-SOZ show a decomposition peak at the DSCs of 137 °C and 139 °C, respectively. The thermal decomposition of EO-SOZ and EE-SOZ was studied also by FT-IR spectroscopy showing that the decomposition involves the loss of the ozonide infrared band at 1110 cm−1 and the formation of the expected decomposition products (pelargonic acid, pelargonaldehyde, ethyl azelate, etc.). The kinetics of the photochemical decomposition of EO-SOZ and EE-SOZ were studied by FT-IR spectroscopy, and the relative rate constants were determined. EO-SOZ when overozonized forms a spin adduct with nitrosobenzene and the relative nitroxyl radical was clearly detected by the Electron Spin Resonance (ESR). Secondary ozonation products known as trioxides may be responsible for these adducts. Copyright © 2015 International Ozone Association.

Cataldo F.,Actinium Chemical Research
Chemistry and Physics of Lipids | Year: 2010

Unsaturated lipids when exposed to air at room temperature undergo a slow autoxidation. When fullerene C60 was dissolved in selected lipids (ethyl oleate, ethyl linoleate, linseed oil and castor oil) the spectrophotometric analysis shows that the oxidation is concentrated to C 60 which is converted to an epoxide C60O. Thus, fullerene C60 displays antioxidant activity not only when dissolved in unsaturated lipids but also, more generally, when dissolved in unsaturated solvents subjected to autoxidation like, for example, in cyclohexene. The behaviour of C60 in ethyl oleate has been compared with that of the known antioxidantTMPPD(N,N',N,N,'-tetramethyl-p-phenylenediamine) in ethyl oleate. The mechanism of the antioxidant action of C60 in lipids has been proposed. The kinetics of C60 oxidation in lipids was determined spectrophotometrically both at room temperature in the dark and under UV irradiation. The oxidized products derived from C60 photo-oxidation in lipids have been identified. © 2010 Elsevier Ireland Ltd. All rights reserved.

Putz M.V.,West University of Timisoara | Ori O.,Actinium Chemical Research
Chemical Physics Letters | Year: 2012

Recently introduced bosonic quasi-particle 'bondon' is shown in this Letter to account for the emergence of long-range interaction in one-dimensional graphenic nanoribbons opening the door to possible phase-transitions effect. Current simulations also benefit from adopting pure topological potential (used as potential energy in the statistical treatment) that greatly simplify, as usual, the computational tasks without sacrificing the physical information stored in the connectivity of the chemical structures. © 2012 Elsevier B.V. All rights reserved.

Cataldo F.,Actinium Chemical Research
Chemistry and Physics of Lipids | Year: 2013

Neat ethyl oleate was ozonized in a bubble reactor and the progress of the ozonolysis was followed by infrared (FT-IR) spectroscopy and by the differential scanning calorimetry (DSC). The ozonolysis was conducted till a molar ratio O3/CC ≈ 1 when the exothermal reaction spontaneously went to completion. A specific thermochemical calculation on ethyl oleate ozonation has been made to determine the theoretical heat of the ozonization reaction using the group increment approach. A linear relationship was found both in the integrated absorptivity of the ozonide infrared band at 1110 cm-1 and the ozonolysis time as well as the thermal decomposition enthalpy of the ozonides and peroxides formed as a result of the ozonation. The DSC decomposition temperature of ozonated ethyl oleate occurs with an exothermal peak at about 150-155 C with a decomposition enthalpy of 243.0 kJ/mol at molar ratio O3/CC ≈ 1. It is shown that the decomposition enthalpy of ozonized ethyl oleate is a constant value (≈243 kJ/mol) at any stage of the O3/CC once an adequate normalization of the decomposition enthalpy for the amount of the adsorbed ozone is taken into consideration. The decomposition enthalpy of ozonized ethyl oleate was also calculated using a simplified thermochemical model, obtaining a result in reasonable agreement with the experimental value. © 2013 Elsevier Ireland Ltd. All rights reserved.

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