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1.
Rifaat Hilal 《International journal of quantum chemistry》1985,28(6):715-721
The electronic structure of [TiCl4]n systems (n = 0, ?1, ?2, ?3, and ?4) has been investigated by the INDO method. Calculations show the stability of the tetrahedral structure over the square-planar one, for any value of n, in accord with experimental observation. The occupation of the 4p orbitals of the titanium atom was found to increase regularly as the dihedral angle decreases and reaches a maximum at the square-planar conformation. Energy partitioning analysis enabled much deeper understanding of bonding characteristics of the studied systems. It has been shown that the one-atom energy component may be a very sensitive measure of the stability of the central metal atom in its various oxidation states. 相似文献
2.
Rifaat Hilal 《International journal of quantum chemistry》1981,19(5):833-845
The localized MO 's (LMO 's) of 1,2-dioxethane in its ground state and along the dissociation reaction path (to formaldehyde products) are generated using Boys' criteria for localization. The total charge density in each LMO is partitioned into atomic and overlap densities and the binding or antibinding character of each LMO is discussed in terms of the forces exerted on the nuclei by these densities. The driving force for the dissociation reaction is shown to arise essentially from the atomic dipole forces exerted on the oxygen nuclei by their lone-pair LMO 's. The characterization of a saddle point on the potential energy surface has been discussed in terms of the electrostatic equilibrium between forces exerted by the electron clouds “incomplete following” and “preceding.” The differences between the LMO 's obtained from the two Hartree–Fock solutions to which the SCF procedure converges have been discussed. 相似文献
3.
The proton affinity on each of the possible sites in the antitumor 2‐(4‐aminophenyl)benzazoles has been calculated at the B3LYP/6‐311G** level of theory in the gas phase and in solution. The N3‐site of protonation is found to be strongly favored over the NH2‐site for the studied compounds both in gas phase and in solution. The stability of N3‐protonated species is explained by the resonance interaction of the NH2‐group with the heterocyclic ring. The potential energy surface (PES) for the protonation process was studied at the density functional theory (DFT)/B3LYP/6‐311++G** level of theory. Solvent effects on the PES were also examined using two models: Onsager self‐consistent field and polarizable continuum model (PCM). © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
4.
The computer program sparc was used to calculate the pK(a) values of some important pharmaceutical substances. The sparc models proved to be suitable for estimating the pK(a) values of beta-adrenergic blocking agents and benzodiazepine drugs. Ionization macroconstants, microconstants, zwitterionic equilibria, speciation curves as a function of the pH and the isoelectric points of a semi-essential amino acid, arginine, and an anti-inflammatory, niflumic acid, were calculated. 相似文献
5.
The equilibrium geometry of formhydroxamic acid has been calculated within the framework of the INDO –MO formalism. Various structural factors are analyzed and discussed in terms of the calculated force constants and charge distribution. The possibility of internal rotation around the C? N bond of formhydroxamic acid has been examined. The potential energy surface for the amide-imide tautomerism is explored by calculating the geometries and characterizing saddle points on that surface. The cyclic and open dimers of formhydroxamic acid are examined and the hydrogenbond energy and length are calculated. 相似文献
6.
Gold in iron ore samples is separated from iron (major matrix cation), antimony and vanadium using anion exchange resin in (0.2 M) HBr, potassium peroxodisulfate and acetone:water:nitric acid media. The exchangeable anion Cl− of the ion exchanger Dowex 1X 4 is replaced by Br− using (6 M) HBr solution. Certified reference material DGP-M1, spiked ferric magnetic oxide, gold radioactive tracer 198Au and gold standard solutions are used to study the adsorption efficiency and the yield recovery of tetrabromoaurate AuBr4− from the resin. Ten eluents have been tried to elute gold from the column, and it has been found that a 10 ml potassium peroxodisulfate and 240 ml acetone:water:nitric acid [125:5:5] solution fulfills the objective. The set up of the separation procedure allows quantitative adsorption of gold by the resin, while the major matrix cation (Fe) and others (Cd, Ag, Cu, V, Sb, Ti) have been passed through the column with the feeding solution (0.2 M) HBr. The resin selectivity coefficient (K) of separating Au from Fe has been found to be KFeAu≈6.4×1011. The eluted Au is treated with K2S2O8 and H2O2 for spectrophotometric determination as rhodamine-B complex at 555.6 nm. The linearity, detection limit, precision, and accuracy of the determination method have been found to be up to 2.0 μg g−1, 0.018 μg g−1, 0.009 μg g−1 and 3%, respectively. 相似文献
7.
Ashour A. Ahmed Oliver Kühn Rifaat H. Hilal Mohamed F. Shibl 《International journal of quantum chemistry》2013,113(9):1394-1400
Geometry and energetics of low energy conformers of sodium dihydrogen triacetate (SDHTA) and its anion are studied using density functional theory (DFT) at the Becke, Lee‐Yang‐Parr hybrid functional (BLYP) and Becke, three‐parameter, Lee‐Yang‐Parr hybrid functional (B3LYP) levels. For both cases, two structures of comparable energy are found, which have different symmetry with respect to the two hydrogen bonds (HBs). DFT‐based Born–Oppenheimer molecular dynamics simulations are performed for SDHTA, which show that both structures are visited at room temperature conditions. The trajectory analysis further reveals that the two HBs behave anticooperative, that is, on average elongation of one HB is accompanied by a compression of the other one. This is in accord with nuclear magnetic resonance (NMR) experimental studies for a similar counter ion–dihydrogen triacetate complex. © 2012 Wiley Periodicals, Inc. 相似文献
8.
Unexpected formation of β, meso-directly linked diporphyrin products has been described in the reactions of β-formyl porphyrins with pyrrole under Adler–Longo reaction conditions. Preliminary mechanistic studies indicates that β-dipyrromethane substituted porphyrin structure is the crucial intermediate for the formation of diporphyrin product. 相似文献
9.
Hilal Goktas Dogan Mansuroglu Betul Atalay Sinan Bilikmen Ismet Kaya 《Plasma Chemistry and Plasma Processing》2012,32(1):35-44
The synthesis of polyfluorene (PF) thin films by simultaneously superposing a continuous and pulsed discharge and the characterizations
of these samples are presented. The double discharge plasma system is constructed by superposing two discharges; namely, a
low pressure dc glow one and a high current pulsed one. The fluorene monomer in powder form was vaporized in the system at
argon plasma without any modification, at 0.5 mbar operating pressure. The structure of the thin films was investigated via
XPS, UV–visible, FTIR, XRD and SEM. The FTIR and the UV–visible results revealed that the fluorene structure was retained
at the produced samples. Semi-conducting behavior was established, and upon the iodine doping, the optical energy band gap
(E
g
) dropped down from 3.7 to 2.4 eV. The morphology of the synthesized PF thin films was amorphous, with granular structures
of different sizes depending on the location of the substrate. 相似文献