Journal of Physical & Theoretical Chemistry3220060801Topological analysis and Quantum mechanical structure of Ozone3106573ENGholam HosseinShafieeNot-mentionedAbdolrezaSadjadiNot-mentionedCinaForoutan NejadNot-mentionedJournal Article20150425Topological analysis has been performed on the total electron density of the two forms of Ozone<br />molecule,C2V and D3H ,to investigate the nature of chemical bonds ,molecular structure , atomic<br />charges and electrical properties. While these concepts have been completely discussed using<br />classical models the emphasize in this work is based on Quantum Theory of Atoms in Molecules<br />(QTAIM). Because the D3H form has not been observed experimentally a well defined chemical<br />model , i.e., QTAIM should be used to predict the above chemical properties for this species. The<br />comparison between the atomic and molecular properties between the two forms has been done.<br />Large π character has been assigned to the bonds in D3H form, classically. This latter concept has<br />also been investigate using the ZZ component of atomic quadrupole moments.https://jptc.srbiau.ac.ir/article_6573_cd63653e4f91579fc1dcaea2a7773773.pdfJournal of Physical & Theoretical Chemistry3220060801Protonation Constants of Glycylisoleucine at Different Ionic Strengths and Various Ionic Media11186574ENSimaMehdizadehNot-mentionedRominaShakibazadehNot-mentionedSasanSharifiNot-mentionedFarrokhGharibNot-mentionedJournal Article20150425The protonation of different species of glycylisoleucine were studied in the pH range of 1.5 - 10 at<br />25 °C using potentiometric technique. Investigations were performed in sodium perchlorate and<br />tetraethylammonium iodide as background electrolytes at I (0.1, 0.2, 0.3, 0.4, 0.5, and 0.6) mol<br />dm-3. The parameters based on the protonation constants were calculated, and their dependences<br />on ionic strength are described by a Debye-Huckel type equation. The dependence on ionic<br />strength of the protonation constants was also analyzed by the specific ion interaction theory (SIT)<br />model. The constants at infinite dilution, obtained using this model, are logK°1 = 2.72 and logK°2<br />= 8.24. The specific interaction coefficients are also reported.https://jptc.srbiau.ac.ir/article_6574_6945d250559e0680bb2391ec4afa6ca3.pdfJournal of Physical & Theoretical Chemistry3220060801Complexation of Bis(acetylacetonate)oxovanadium(IV) with D–penicillamine at neutral medium19246575ENR.HakimelahiNot-mentionedM.A.Seyed SadjadiNot-mentionedH.AghaieNot-mentionedM.AghaieNot-mentionedJournal Article20150425Neutral bidentate N-O type complexe of VO(II) has been synthesized through condensation of Dpenicillamine,(<br />D-H2Pen), with Bis(acetylacetonate)- oxovanadium(IV),[VO(acac)2], at neutral<br />medium . The established schiff base(NO type) complex was characterized on the basis of IR and<br />mass spectroscopy techniques.Besides,D-H2Pen binding behavior to[VO(acac)2] has been studied<br />in thermodynamic viewpoint using Uv/Vis spectroscopy.The measurments were done in 5mM<br />phosphate buffer,pH 7.0 and various temperatures.The optical absorption spectra of<br />[VO(acac)2]were analyzed in order to obtain binding constants and stoichiometries using SQUAD<br />software.The results show that the best fitting corresponds to 1:2 metal to ligand, complex<br />between [VO(acac)2] and D-H2Pen.The estimation of binding constant at various temperatures<br />enabled us to calculate all of the thermodynamic parameters of binding using Van,t Hoff equation.https://jptc.srbiau.ac.ir/article_6575_92dde40859b248600bb80bc098948e87.pdfJournal of Physical & Theoretical Chemistry3220060801An Ab Initio SCF-MO Study of Conformational Properties of Cyclodeca-1,2,3-triene25326576ENIssaYavariNot-mentionedHassanKabiri-FardNot-mentionedJournal Article20150425Ab initio calculation at HF/6-31G* level of theory for geometry optimization and MP2/6-<br />31G*//HF/6-31G* for a single point total energy calculation are reported for the important energyminimum<br />conformations and transition-state geometries of of cyclodeca-1,2,3-triene (1). The most<br />favorable conformation of 1 is a unsymmetrical twist-chair (1-TC) structure. Degenerate<br />interconversion of 1-TC with itself can take place via Cs symmetric half-chair (1-HC, Cs). The<br />calculated energy barrier for this processes is 30.3 kJ mol-1, respectively. The twist (1-Twist)<br />conformation of the 1, with C2 symmetry, is calculated to be more unstable than the twist-chair<br />(1-TC, C1) geometry by 12.4 kJ mol-1. Interconversion between 1-TC and 1-Twist conformations<br />takes place via the unsymmetrical transition state, which is 50.3 kJ mol-1 above 1-TC form. The<br />boat (C1) geometry of 1 is higher in energy by 19.1 kJ mol-1, respectively. Ring inversion in twistchair<br />and boat conformations takes place via C2 symmetric 1-TB (1-HC, C2) form and requires<br />65.6 kJ mol-1.https://jptc.srbiau.ac.ir/article_6576_c5c946a3e59d4aaf1ac4a0dd05f4186c.pdfJournal of Physical & Theoretical Chemistry3220060801SYNTHESIS, X-RAY CRYSTAL STRUCTURE AND IR STUDY OF NEW TRINUCLEAR, BASE CARBOXSYLATE COMPLEX OF [Cu3O(OAc)6(H2O)3]Cl.CH3OH.6H2O33426577ENMassoudRafizadehnot-mentionedJournal Article20150425The synthesis of [Cu3O(OAc)6(H2O)3]Cl.CH3OH.6H2O is described. The X-ray crystallographic study of the<br />complex revealed an isosceles triangle of copper atoms with a triply bridging oxo atom nearly in the plane of the<br />triangle. The coordination sphere around each metal center is close to distorted octahedral and the central<br />{Cu3(μ3-O)} core is planar. Every two copper atoms were connected to each other, by two bridge of alkyl<br />acetate.The water molecule as a monodentate ligand is connected to every copper. Counter ion of this complex<br />is a group that contain one atom of chlorine, one molecule of methanol and six molecule of water. This<br />compound crystallizes in the orthorhombic system, space group P21212, with four molecules per unit cell. The<br />unit cell dimension were a = 1359.3(1)Å, b = 2317.3(1)Å, c = 908.4(1) Å, α = 90°, β = 90°, γ = 90° and V =<br />2861.4(4)106(pm3). The final R value is 0.0667 for 5321 measured reflections. The identification, IR<br />investigation and elemental analysis data are consistent with a unit cell composed of<br />[Cu3O(AcO)6(H2O)3]Cl.CH3OH.6H2Ohttps://jptc.srbiau.ac.ir/article_6577_4c7fd63d94837892b145d99de6f6bca6.pdfJournal of Physical & Theoretical Chemistry3220060801Chromium (III) ion selective electrode based on di(benzylamino)glyoxime43486578ENM.KiaNot-mentionedH.AghaieNot-mentionedM.ArvandNot-mentionedK.ZareNot-mentionedM.AghaieNot-mentionedJournal Article20150425A new poly(vinylchloride) membrane sensor for Cr3+ ions based on di (benzylamino)glyoxime as<br />an ionophore was prepared. The electrode has a linear dynamic range 1×10-6-1×10-1 mol l-1,with a<br />Nernstian slope of 20.3 ± 0.5 mV per decade and a detection limit of 2×10-7. It has a fast response<br />time of <15 s and can be used for at least 3 months without any considerable divergence in<br />potential. The proposed electrode revealed good sensitivity for Cr(III) over a wide variety of metal<br />ions and could be used in a pH range of 2-5.5. The proposed sensor was used for the determination<br />of Cr3+ ions in real samples such as tea leaves, coffee and cacao powder by direct potentiometry.https://jptc.srbiau.ac.ir/article_6578_1846f51ceb169a37c7e5d4e150841a16.pdfJournal of Physical & Theoretical Chemistry3220060801Quantum Chemistry Study & Evaluation of Basis Set Effects on Prediction of Amino Acids Properties:49706579ENM.MonajjemiNot-mentionedM.KarimkhanNot-mentionedM. R.Gholaminot-mentionedA.Ziglarinot-mentionedK.ZareNot-mentionedS.AfsharnezhadNot-mentionedJournal Article20150425The potential energy surface of gaseous glycine determined years ago in the ab initio B3LYP/6-<br />311++G** calculations is composed of thirteen stable conformers. We performed the ab initio<br />molecular orbital calculations as the starting point to carry out a force field and normal coordinate<br />calculation on the most stable conformer of non-zwitterionic glycine [conformer (I)]. The<br />calculations were carried out at different levels of theory using two methods, namely, the Hartree-<br />Fock (HF) and the Möller-Plesset second order perturbation (MP2) method (including electron<br />correlation), and using the Pople’s basis sets, namely, STO-nG (n=2, 3 and 6), 3-21G, 6-21G, 6-<br />31G, 6-311G and also cc-pVnZ to obtain HF limit. This different basis sets accompanied with the<br />different combinations of diffuse and polarization functions were used. Each level of theory, with<br />no symmetry restrictions, did fully optimization of neutral glycine. The atomic charge<br />distributions were obtained using the Mulliken population analysis. The structural characteristics<br />such as the total energies, the complete optimized geometrical parameters including bond lengths,<br />normal and torsion angles, as well as dipole moments, rotational constants, atomic charge<br />distributions, vibrational frequencies and IR intensities of the equilibrium conformation of glycine<br />in gas phase were calculated at a wide range of the levels of theory -as mentioned above- and the<br />results were compared together and with HF limit and the experimental data to examine the<br />reliability of the applied basis sets and to introduce the most efficient ones. We also assayed how<br />the strength of internal H-bonds depended on the variant parameters of basis set via the calculated<br />atomic charges.https://jptc.srbiau.ac.ir/article_6579_01b464366ff2f27ccc1d79c87b8f0985.pdf