A. T. Tasci

Theoretical investigations of α,α,α-trifluoro-3, -p and o-nitrotoluene by means of density functional theory

This study reports the optimized molecular structures, vibrational frequencies including Infrared intensities and Raman activities, corresponding vibrational assignments, (1)H and (13)C NMR chemical shifts, the magnitudes of the JCH and JCC coupling constants, Ultraviolet-visible (UV-vis) spectra, thermodynamic properties and atomic charges of the title compounds, α,α,α-trifluoro-3, -p and o-nitrotoluene, in the ground state by means of the density functional theory (DFT) with the standard B3LYP/6-311++G(d,p) method and basis set combination for the first time. Theoretical vibrational spectra were interpreted by normal coordinate analysis based on scaled density functional force field. The results show that the vibrational frequencies and chemical shifts calculated were obtained to be in good agreement with the experimental data. Based on the comparison between experimental results and theoretical data, the calculation level chosen is powerful approach for understanding the identification of all the molecules studied. In addition, not only were frontier molecular orbitals (HOMO and LUMO), molecular electrostatic potential (MEP) and electrostatic potential (ESP) simulated but also the dipole moment, softness, electronegativity, chemical hardness, electrophilicity index, transition state and energy band gap values were predicted. According to the investigations, all compounds were found to be useful to bond metallically and interact intermolecularly; however, the thermodynamic properties confirm that the α,α,α-trifluoro-p-nitrotoluene was more reactive and more polar than the others.

Search for anomalous

We examine the possibility of constraining the anomalous WW and WWZ couplings by measuring total cross sections of the ep ! eqX and ep! eqZX processes at the LHeC collider with the electron beam energy Ee = 60 GeV and Ee = 140 GeV. We consider the cases of unpolarized and polarized electron beams. The dierence of the upper and lower bounds on the anomalous couplings, ( , ) and ( Z, Z) are obtained as (0:990, 0:122) and (0:362, 0:012) without electron beam polarization at the beam energy of Ee = 140 GeV for an integrated luminosity of Lint = 100 fb 1 , respectively. With the possibility of e-beam polarization, we obtain more improved results as (0:975, 0:118) and (0:285, 0:009) for ( ; ) and ( Z; Z), respectively. The results are found to be comparable with the current experimental limits obtained from twoparameter fits to the data collected in the lepton and hadron colliders. It Funded by SCOAP 3 under Creative Commons License, CC-BY 3.0.

WW\gamma

The top quark is the heaviest particle to date discovered, with a mass close to the electroweak symmetry breaking scale. It is expected that the top quark would be sensitive to the new physics at the TeV scale. One of the most important aspects of the top quark physics can be the investigation of the possible anomalous couplings. Here, we study the top quark flavor changing neutral current (FCNC) couplings via the extra gauge boson Z ′ at the Large Hadron Collider (LHC) and the Compact Linear Collider (CLIC) energies. We calculate the total cross sections for the signal and the corresponding Standard Model (SM) background processes. For an FCNC mixing parameter x = 0.2 and the sequential Z ′ mass of 1 TeV, we find the single top quark FCNC production cross sections 0.38(1.76) fb at the LHC with √ spp = 7(14) TeV, respectively. For the resonance production of sequential Z ′ boson and decays to single top quark at the Compact Linear Collider (CLIC) energies, including the initial state radiation and beamstrahlung effects, we find the cross section 27.96(0.91) fb at √ se+e− = 1(3) TeV, respectively. We make the analysis to investigate the parameter space (mixing-mass) through various Z ′ models. It is shown that the results benefit from the flavor tagging. PACS numbers: 12.60.Cn, 14.70.Pw, 14.65.Ha Electronic address: ocakir@science.ankara.edu.tr Electronic address: tcakir@mail.cern.ch Electronic address: asenol@kastamonu.edu.tr Electronic address: atasci@kastamonu.edu.tr 2

and

Abstract From the present limits on the masses and mixings of fourth family quarks, they are expected to have mass larger than the top quark and allow a large range of mixing of the third family. They could also have different dynamics than the quarks of three families of the Standard Model. The single production of the fourth family up type quark t has been studied via anomalous production process pp → tV X (where V = g, Z, γ) at the LHC with the center of mass energy of 7 and 14 TeV. The signatures of such process are discussed within both the SM decay modes and anomalous decay modes of t quarks. The sensitivity to anomalous coupling κ/Λ = 0.004 TeV can be reached at √ s = 14 TeV and Lint = 100 pb .

WWZ

Abstract Thermal properties of Cu–Zn partially substituted Bi1.8Sr2Ca2Cu3.2-xZnxO10+δ (x = 0, 0.1 and 0.5) glass-ceramic systems have been investigated with the help of a differential thermal analyzer (DTA) by using Johnson-Mehl-Avrami-Kolmogorov (JMAK) approximation. Non-isothermal crystallization kinetics of the samples has been tested. The calculated values of activation energy of crystallization (E) and Avrami parameter (n) ranged between 306.1 and 338.3 kJ.mol-1 and 1.29 and 3.59, respectively. Crystallization kinetics was compared following the partial substitution, before and after Zn doping of the sample. In addition, by using a scanning electron microscope (SEM) and X-ray powder diffractometer (XRD), structural properties of Zn doped BSCCO glass-ceramic samples were determined. Surface morphology of the samples was studied by SEM measurements. Lattice parameters and volume of the samples were calculated from the XRD measurements.