Browsing by Author "Bayrakdar, A"

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    Synthesis and investigation of the properties of novel azocalix[4]arenes
    (PERGAMON-ELSEVIER SCIENCE LTD) Kart, HH; Bayrakdar, A; Elcin, S; Deligoz, H; Karabacak, M
    The azocalix[4]arenes molecules such as methylphenylazocalix[4]aren (MPcalix[4]) and methoxyphenylazocalix[4]aren (MOPcalix[4]) have been synthesized and characterized by experimental FT-IR and H-1 NMR spectral analyses. The fundamental vibrational transitions have been addressed by experimental FF-IR (4000-400 cm(-1)) technique and density functional theory (DFT) employing B3LYP level with the 6-31G(d) and 6-311G(d,p) basis sets. The H-1 NMR spectra of the studied compounds have been recorded in chloroform, and compared with computed data obtained by using gauge including atomic orbital (GIAO) method. Furthermore, thermodynamic properties (heat capacity, entropy, and enthalpy changes) and frontier molecular orbitals of the molecules in the ground state have been Calculated by using the same method and basis sets. The non-linear optical properties such as the first order hyperpolarizability (beta(o)), related properties (alpha(0) and Delta(alpha)) are also computed. Information about the charge density distribution of the molecules and its chemical reactivity has been studied by mapping molecular electrostatic potential surface (MEPs). The scaled vibrational frequency values have been compared with experimental FT-IR spectroscopic data. The correlations between the observed and calculated frequencies are in good agreement with each other as well as the correlation of NMR data. The linear polarizability and first hyperpolarizability of the studied molecules indicate that the compounds are a good candidate of nonlinear optical materials. (C) 2015 Elsevier B.V. All rights reserved.
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    English
    (1386-1425) Bayrakdar, A; Kart, HH; Elcin, S; Deligoz, H; Karabacak, M
    PERGAMON-ELSEVIER SCIENCE LTD
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    Synthesis, crystal structure and ab initio/DFT calculations of a derivative of dithiophosphonates
    (PERGAMON-ELSEVIER SCIENCE LTD) Karakus, M; Solak, S; Hökelek, T; Dal, H; Bayrakdar, A; Kart, SÖ; Karabacak, M; Kart, HH
    The compound 2 has been synthesized from the reaction of 2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide and (R)-1-[3,5-Bis(trifloromethyl)phenyl]ethanol in toluene. The obtained crude dithiophosphonic acid 1 has been treated with the excess of N(C2H5)(3) to give rise to 2, [(+HN(C2H5)(3)][(O-CH3CH-C6H3(CF3)(2))(CH3OC6H4)PS2-]. The compound 2 has been characterized by using the spectroscopic methods such as IR, H-1, C-13, P-31 NMR and structural analysing method such as X-ray crystallography. It crystallizes in the orthorhombic system, whose space group is P2(1)2(1)2(1). It consists of a dithiophosphonate bridged methoxyphenyl and bis(triflorophenylethyl) groups and a triethylammonium moiety linked by N-H center dot center dot center dot S and C-H center dot center dot center dot F hydrogen bonds. In the crystal structure, the C17H14F6O2PS2 molecule is elongated along the b-axis and stacked along the a-axis. The triethylammonium, N(CH2CH3)(3), molecule fill in the cavities between the C17H14F6O2PS2 molecule. Moreover, ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) calculations with the basis set of 6-31G(d) are also carried out to determine the molecular structural properties and to calculate FT-IR and NMR spectrum of the compound 2. The experimental results and theoretical calculations have been compared, and they are found to be in good agreement. (C) 2013 Elsevier B.V. All rights reserved.