bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Effect of Iodide Ion in Phase‐Transfer Catalytic Syntheses of Benzyl Esters
Authors: Yeh Mou‐Yung , Hwu Dyi‐Hwa , Hwang Chyi , Hwang Tsao‐Kuan , Shih Yen‐Ping 
Published: June 2015

AbstractIn order to examine the effect of iodide ions on reaction catalyzed by phase‐transfer technique, we made kinetic studies, under the influence of added Na1, on the synthesis of benzyl esters from benzyl chloride and sodium carboxylate. These carboxylates include sodium acetate, sodium benzoate, sodium salicylate and sodium formate; the catalyst was a quaternary ammonium salt. The results reveal that iodide ions at a suitable concentration accelerate the reaction, whereas iodide ions in excess poison the catalyst. The optimum concentration varies with the reaction system. This critical concentration depends upon the distribution coefficient of the intermediates formed in the reactions.
The Chemical Constituents from the Aerial Part of Rosa laevigata
Authors: Fang Jim‐Min , Wang Kuang‐Chaun , Cheng Yu‐Shia 
Published: June 2015

AbstractEleven chemical constituents were isolated from the ethyl acetate soluble fraction of the aerial part of Rosa laevigata Michx. These compounds include the Henze's ketol (16), diethyl malate (17), three γ‐lactones (18‐20), loliolide (21), p‐coumaric acid (22), 6,7‐dimethoxycoumarin (23) and three flavonoids (24‐26). The new compounds 19 and 20 were determined to be the cis‐ and trans‐isomers of ethyl 2‐benzyl‐3‐hydroxy‐5‐oxo‐3‐furancarboxylate.
Ab Initio Construction of Quasiadiabatic Potential‐Energy Surfaces for Cycloaddition Reactions of Ethene and Substituted Allylic Cations
Authors: Lee Tieh‐Sheng , Ou Ming‐Chiu , Gau Yang‐Fang , Lien Min‐Hsiung 
Published: June 2015

AbstractThe nature of some well known 2π + 2π cycloaddition reactions was studied by explicit construction of the quasiadiabatic potential‐energy surfaces for the cycloaddition of ethene and various monosubstituted allylic cations. Such surfaces determined by ab initio MO computations are particularly suitable for analysis of symmetry selection rules. By examining the characteristics of such surfaces, we have studied the substituent effect and the role played by the positive charge in such systems. Qualitative discussion based on simplified MO, involving fewer electrons, is also given.
Synthesis and Spectra of 3‐Benzoyl‐5‐formyl‐2‐methylpyrrole‐5‐aroylhydrazones
Authors: El Sadek Mohamed M. , Faidalla Hassan M. , Hassan Seham Y. 
Published: June 2015

AbstractEleven aroylhydrazone derivatives of 3‐benzoyl‐5‐formyl‐2‐methylpyrrole (3‐13) have been prepared, and their 1H NMR, 13C NMR and mass spectral fragmentation arc discussed. Acetylation and oxidative cyclization to 1,3,4‐oxadiazole mercuric complexes (17‐20) were also carried out.
Steric and Inductive Effects on Ionic Association in Aqueous Solutions Using an ion Selective Electrode Technique. II. Magnesium Salts
Authors: Emara M. M. , Elbary H. M. Abd , Wasfi A. M. , Shehata H. A. , Bakr M. F. 
Published: June 2015

AbstractThe stoichiometric association constants, K, the thermodynamic association constants, KA, and the thermodynamic parameters ΔS°, ΔH°, ΔG° for the association between Mg(II) ion with o‐, m and p‐toluates,o‐,m, and p‐chlorobenzoates, and o‐, m‐ and p‐bromobenzoates have been determined at 15°C, 25°C, 35°C and 45°C in aqueous media. Ion selective electrodes were used to measure the Mg2 + activities.The trends in the association behavior of Mg(II) salts of aromatic acids connot be explained on the basis of steric effects but can be explained according to the trend of the pKa of the parent organic acids, and the Hammett function, σ, of the salts themselves relative to the corresponding benzoate salt.
Crown‐Ether Phase‐Transfer Catalysts for Reduction of Ketones, Oxidation of Olefins and Polymerization of p‐Xylenedibromide
Authors: Lin Yueh‐Shuang , Shih Jeng‐Shong 
Published: June 2015

AbstractVarious homogeneous and heterogeneous crown ether catalysts were prepared and applied as phase transfer catalysts for some reductions, oxidations and polymerizations. Among various crown ethers, 15‐crown‐5 seems the best to catalyze the reduction of ketones and aldehydes with sodium borohydride in nonpolar aprotic solvents. A granular entrapped 15‐crown‐5‐polyacrylamide catalysts was also prepared and applied as a heterogeneous catalyst for these reductions which seem to obey pseudo‐first‐order kinetics with rate constant 10−4–105 s−1. The steric effects of ketones and the effects of temperature and concentration of crown ethers, sodium borohydride and carbonyl compounds were also investigated. Among various crown ethers, 18‐crown‐6 is the best to catalyze the oxidation of olefins such as styrene, xylene and stilbene with potassium permanganate. Crown ethers were successfully applied as catalysts for anionic polymerization of p‐xylenedibromide with sodium dithionite as an initiator.
Palladium‐Catalyzed Hydroesterification of Alkenes in the Presence of Molecular Hydrogen
Authors: Lin Ivan J. B. , Liao J. C. , Chuang C. C. 
Published: June 2015

AbstractThe effects of molecular hydrogen on the palladium‐catalyzed alkene‐alcohol‐carbon monoxide and alkene‐formate reactions have been studied. Yields of esters were generally increased, especially in the alkene‐formate reaction, in which an improvement up to 46% yield has been observed. A possible explanation is proposed in which the molecular hydrogen promotes the oxidative addition of formate to palladium. Decarbonylation of formate ester is unlikely to be the initial step.
Coordination Chemistry of Sulfonyl Amides. 2 The Crystal Structure of Copper(II) and Silver(I) Complexes of N, N‐4‐Toluenesulfonyl‐2‐Pyridylaminato Ligand
Authors: Lee Chor‐Fain , Peng Shie‐Ming 
Published: June 2015

AbstractThree structures containing the N,N‐4‐toluenesulfonyl‐2‐pyridylaminato ligand are presented. The brown crystal of Cu2L4 (L =N,N‐4‐toluenesulfonyl‐2‐pyridylaminato) was found to crystallize in the monoclinic space group P2,/c with a = 15.762(12), b = 15.552(5), c = 20.505(11) Å, β = 104.14(7)°; V = 4874(5) Å3;Z = 4; the final RF = 0.050, RWF = 0.049 for 5142 observed reflections and 612 variables. The Cu‐Cu distance is small, 2.516(2) Å and the complex is diamagnetic at room temperature. The colorless crystal of Ag2L was found to crystallize in the monoclinic space group P2t/n with a = 9.620(2), b = 5.625(2), c − 23.250(3) Å, Å = 94.72(1)°; V = 1254.0(5) Å3; Z = 2; the final RF = 0.027; RWF = 0.028 for 1929 observed reflections and 164 variables. The Ag‐Ag distance is 2.739(1) Å The green crystal of CuL2 (py)2was found to crystallize in the monoclinic space group P21 with a = 9.366(2), b = 20.615(7), c = 9.862(2) Å,β = 116.73(2)°; V = 1700.5(8) Å3; Z = 2; the final RF = 0.037; RWF = 0.038 for 1636 observed reflections and 423 variables. A reversible transformation between Cu2L4 and CuL2(py)2 is reported.
Acyl and α‐Ketoacyl Complexes of Pt(II) with Weak Donor Ligands
Authors: Chen Jwu‐Ting , Yeh Yu‐Sung , Tzeng Wen‐Hwa , Huang Tsang‐Miao , Cheng Ming‐Chu , Lee Geen‐Hsiang , Wang Yu 
Published: June 2015

AbstractTreatment of trans‐Pt(COCOPh)(Cl)(PPh3)2 (1a) with AgBF4in THF led to the formation of a metastatic complex trans‐[Pt(COCOPh)(THF)(PPh3)2](BF4) (2) which readily underwent ligand substitution to give a cationic aqua complex trans‐[Pt(COCOPh)(OH2)(PPh3)2](BF4) (5a). Complex 5a has been characterized spectroscopically and crystallographically. Analogous reaction of trans‐Pt(COCOOMe)(Cl)(PPh3)2 (1b) with Ag(CF3SO3) in dried CH2C12 was found first to yield a methoxyoxalyl triflato complextrans‐Pt(COCOOMe)(OTf)(PPh3)2 (6). Attempts to crystallize the triflato product in CH2‐cl2hexane under ambient conditions also afforded an aqua complex of the triflate salt f/wu‐[Pt(COCOOMe)(OH2)(PPhj)2](CF3SO3) (5b). Complex 5a in a noncoordinating solvent such as CH2C12 or CHCl3 suffered spontaneous decarbonylation to form first cis‐[Pt(COPh)(CO)(PPh3)2l(BF4) (3a) then the thermodynamically stable isomer trans‐[Pt(COPh)(CO)(PPh3)2](BF4) (3b). Crystallization of complex 3b under ambient conditions resulted in an aqua benzoyl complex trans‐[Pt(COPh)(OH2)(PPh3)2](BF4) (7). The replacement of the H2O ligand in complex 7 by CO was done simply by bubbling CO into the solution of 7. The single crystal structures of 5b and 7 have been determined by X‐ray diffraction. The distances of the Pt‐O bonds in 5a, 5b, and 7 support that the aqua ligand is a weak donor in such cationic aquaorganoplatinum(lI) complexes, in agreement with their lability to the substitution reactions.
Reactions of Tungsten Propargyl and Allenyl Complexes with Hydrido Triosmium Cluster: Molecular and Crystal Structure of Cp(CO)2[P(OMe)3]W(μ, η1, η2‐CH2CH=CH)OS3(CO)10H and H2(CH2CH = CH)2Os6(CO)20
Authors: Tseng Tian‐Wen , Chen Ming‐Chou , Keng Rai‐Shing , Lin Ying‐Chih , Lee Gene‐Hsiang , Wang Yu 
Published: June 2015

AbstractReactions of H2Os3(CO)10, 3, with the monophosphite‐substituted and non‐substituted tungsten propargyl and allenyl carbonyl complexes Cp(CO)2LWCH2C≡CH (1a, L = CO; 1b, L = P(OMe)3) and Cp(CO)2LWCH = C = CH2 (2a, L = CO; 2b, L = P(OMe)3) were investigated. In the reaction of 1b with 3, a tetranuclear complex 4b is obtained. The molecules of 4b crystallize as Cp(CO)2[P(OMe)3]W(μ, η1, η2‐CH2CH=CH)(μ‐H)Os3(CO)l0 in space group PI with a = 9.490 (4), b = 13.072 (7), c = 13.770 (9) Å, α = 91.89 (5), β = 106.71 (5), γ = 104.07(4)°, V = 1577(2) Å3, Z = 2. In the reaction of 2a with 3, from the reaction mixture exposed to air followed by workup using silica‐gel packed column chromatography, a complex consisting of two triosmium clusters bridged by a hexadiene ligand from the coupling of allenyl ligand was obtained. The molecules of the hexanuclear complex crystallize as [CH2CH = CH)2(μH)2OS6(CO)20in space group P21/c with a = 14.448 (7), b = 13.689 (4), c = 19.224 (4) Å, β = 107.14(3)°, V = 3633 (2) Å Z = 4.
The Permanganate Oxidation of Triethylamine; Evidence for the Formation of Manganate Ion in Potassium Permanganate/Triethylamine Reagent
Authors: Li Wen‐Shan , Ou Gau‐Min , Tzeng Michael , Liu Lilian Kao 
Published: June 2015

AbstractThe active oxidant of KMnO4/Et3N reagent has been verified as potassium manganate by ultraviolet spectrometry, and the final oxidation product as manganese(IV) oxide by iodometric titration.
Flavonoids from the Roots of Scutellaria Luzonica Rolfe
Authors: Lin Yun‐Lian , Ou Jun‐Chih , Chen Chieh‐Fu , Kuo Yueh Hsiung 
Published: June 2015

AbstractSeventeen flavonoids were isolated from the roots of Scutellaria luzonica Rolfe. These compounds in elude thirteen flavones (1–13), two flavanones (14–15), a chalcone (16) and a flavone glucoside (17).
INDO‐MO Model with s‐p‐d Separation
Authors: Chen Cheng , Lu Li‐Hwa , Yang Yung‐Wei 
Published: June 2015

AbstractA newly developed semiempirical method, “the INDO‐MO model with s‐p‐d separation” is introduced. Based on the assumption of the equivalent basis functions in the set for each angular‐momentum quantum number, the average type electronic repulsion integrals of 3d orbitals are suggested. Similar to our former s‐p‐d separation CNDO‐MO formulation, the proportionality factor K01 for the bonding parameter for each period of the periodic table is proposed for our method of semiempirical calculation.
The Synthesis and Structure of (1‐(Diphenylphosphino)‐1 ‐ (Phenylthio)Ferrocene)Tricarbonyliron(O) (ptppf)Fe(CO)3
Authors: Adebanjo Adeleke J. , Liu Ling‐Kang 
Published: June 2015

AbstractThe complex (ptppf)Fe(CO)3 has been prepared in high yield by the reaction of ptppf, l‐(diphenyl‐phosphino)‐l'‐(phenylthio)ferrocene, with (cis‐cyclooctene)2‐Fe(CO)3 in THF at −60°C. The complex has been characterized by IR, 31P NMR, mass spectrometry and single‐crystal X‐ray diffraction. This compound is the first example of a ferrocenyl ligand having both sulfur and phosphorus donor atoms bound to a Fe(CO)3 moiety. X‐ray crystallography shows that the two cyclopentadienyl rings are approximately eclipsed, a rotation of 13° from exactly eclipsed conformation. The tricarbonyl iron center has a trigonal bipyramidal geometry with sulfur occupying the equatorial site and phosphorus the axial site. Crystals of (ptppf)Fe(CO)3 are monoclinic, with a = 11.645(2), b = 14.304(1), c = 17.075(2) Å,β = 109.23(3)°, Z = 4, and space group P 21/n. The structure was solved according to the heavy‐atom method and refined by full‐matrix least‐squares procedures to R = 0.037 for 2098 reflections with I ≥ 2.5σ(I).
Acetohydroxamate Resin as Column Packing for Ion Chromatography
Authors: Chen Min‐Jane , Fang Jia‐Der , Liu Chuen‐Ying 
Published: June 2015

AbstractA chelating resin with acetohydroxamate functional groups was synthesized and used as the stationary phase in ion chromatography for the determination of copper. As the reaction mechanism was mainly complexation, the coordination behavior of the synthesized resin toward Cu(II) was studied by means of EPR, IR and electronic spectrometry and potentiometry. The kinetic study shows that the resin is suitable for use in ion chromatography. We employed a resin column 250 mm long by 3 mm I.D. in conjunction with a mixture of hydrochloric acid and acetone as mobile phase for the determination of Cu(II). Detection of the chromatography system was carried out via post‐column derivatisation of the column effluent with PAR at 520nm. The detection limit is 0.22ppm, and the relationship was linear in the range 0.25‐1.20ppm. We investigated the effect of other metal ions, As(V), Cd(II), Cr(III), Hg(II), Ni(II), Pb(II) and Zn(II), or foreign ligands, EDTA, ascorbic acid, humic acid or sodium chloride on the determination of Cu(II) ion. A concentration column packed with acetohydroxamate resin combined with the above separation system was also used to determine of copper ion; the dynamic range is 2‐15 ppb and the detection limit is 0.70ppb. The proposed system was applied to the analysis of Cu(II) in sea water.
Precipitation Behavior of Metal Ions in the Preparation of YBa2Cu3Oy and (Bi, Pb)2(Sr, Ca)4Cu3Oy Superconductive Materials in 8‐Hydroxyquinoline‐diethylamine Media
Authors: Chen Dian‐Hau , Sheen Shyang‐Roeng , Chang Chau‐Ting , Shei Cheng‐Yie , Hurng Weir‐Mirn 
Published: June 2015

AbstractTo prepare the YBa2Cu3Oy (Y‐123) and (Bi, Pb)2(Sr, Ca)4Cu3Oy (Bi‐2223) superconductive materials, coprecipitation was used with 8‐hydroxyquinoline (oxine) as precipitant to ensure complete precipitation. Various aspects of competitive reactions such as dissociation, precipitation, complex formation and association in the aqueous solution system containing metal ions, oxinate ion and diethylamine species have been explored in order to discover the optimal coprecipitation conditions of the title system. Experiments were conducted to confirm these conditions.
Molecular Structure of Diperchloratotetraphenylporphinatotin(IV)
Authors: Lee Wen‐Bin , Suen Shin‐Chu , Hong Fung‐E , Chen Jyh‐Horung , Jong Ting‐Ting , Hwang Lian‐Pin 
Published: June 2015

AbstractX‐ray diffraction data and NMR spectra of diperchloratotetraphenylporphinatotin(IV), Sn(tpp)(ClO4)2 provide evidence for a monodentate perchlorato group coordinated to the Sn(IV) atom. The molecule Sn(tpp)(ClO4)2 displays an octahedral coordination geometry for the tin atom and its crystal belongs to the monoclinic space group P21/n with a = 11.241(3), b = 14.644(3), c = 12.173(3) Å,β = 111.18(2)°, and Z = 2. The structure was solved by direct method, 3996 unique reflections having I > 3σ(I) measured with an automated diffractometer were used to refine the crystal structure to a conventional R factor 0.0431. The tin(IV) ion is centered on a planar tpp moiety. The geometry at the octahedral coordination centre of the Sn(tpp) (ClO4)2 molecule has Sn‐O(perchlorate) = 2.181 Å and Sn‐N = 2.073 Å.
Reactions of Benzoyl Isothiocyanate with Active Methylene Reagents: A Novel Synthesis of Thiophene, Thiazoline and Thieno[2,3‐d]Pyrimidine Derivatives
Authors: Mohareb Rafat Milad , Aziz Suzan Ibrahim , Saved Nadia Iskander Abdel , Shams Hoda Zaki 
Published: June 2015

AbstractVarious derivatives of thiophene, thiazoline and thienopyrimidine have been synthesized via the reaction of active methylene reagents (la‐j) with benzoyl isothiocyanate in the presence of potassium hydroxide, followed by the subsequent treatment of the potassium salt intermediates 2a‐j with phenacyl bromide or ethyl chloroacetate. The stability of the formed adducts 3 and 12 or their selective cyclization depends on both the nature of the active methylene reagent and the α‐halocarbonyl compounds.
Intercalation of Polyaniline in Montmorillonite and Zeolite
Authors: Chang Te‐Chung , Ho Shih‐Yeng , Chao Kuei‐Jung 
Published: June 2015

AbstractThe anilinium ion was encapsulated into the interlayer space of montmorillonite and the intrachannel space of NaY zeolite by the ion exchange method. After addition of ammonium peroxodisulfate, the loaded anilinium ions were polymerized to polyaniline (PAN). The structures of PAN in NaM and CsM are compared with that in NaY by means of UV‐Vis, FTIR and EPR spectroscopies. The structures of PAN in NaY zeolite and montmorillonite hosts were shown to have the typical spectral features of emeraldine base and emeraldine salt respectively. Intercalation of polyaniline in montmorillonite was confirmed by the variation of the basal spacing, the resonances in EPR and the reduction of bulk conductivity.
Solution Characteristics for Adsorption of Copper Ion with Iron(III) Hydroxide from Aqueous Ammonia Solution
Authors: Luo Chien‐Shu , Huang Shang‐Da 
Published: June 2015

AbstractThe distribution of copper ion species in aqueous ammonia solution is evaluated as a function of pH by a numerical approach. Adsorption of copper on colloidal iron(III) hydroxide in solutions of total ammonia (0.14‐1.2 M) are performed at various values of pH. The maximum efficiency of adsorption occurs when the sum of the fractions of the species Cu(NH3)2+, Cu(NH3)22+ and Cu(NH3)32+ in the solution reaches its maximum. With varied solution pH, the distribution of copper species is the determining factor for maximum adsorption, whereas the surface properties of the adsorbing particles show smaller effects under the test conditions.
Asymmetric Synthesis of α‐Amino Acids from Glycine
Authors: Lu Shyue‐Sheng , Uang Biing‐Jiun 
Published: June 2015

AbstractEnantioselective synthesis of optically active α‐amino acids from glycine via Schiff base employing (+)‐N,N‐diisopropyl‐10‐camphorsulfonamide as a chiral template is described.
Photochemistry of Quinoxalinobarrelenes and (Benzo[g]Quinoxalino)Barrelenes
Authors: Liao Chun‐Chen , Lin Sheng‐Yunn , Hsieh Hing‐Pang , Yang Paw‐Hwa 
Published: June 2015

AbstractIrradiation of quinoxalinobarrelenes 3 and 4 afforded quinoxalinosemibullvalenes via vinyl‐vinyl and quinoxalino‐vinyl bridgings, the former being the major route. No reaction occurred upon prolonged irradiation of (benzo[g]quinoxalino)barrelenes 5 and 6.
Magnetic Properties and Mössbauer Spectra of Binuclear Copper(II) and Tetranuclear Diiron(III)‐porphyrin‐dicopper(II) Complexes with Schiff‐Base Ligands of 2‐lmidazolealdehyde and Acetylpyrazine
Authors: Sheu Jinn‐Fwu , Wei Ho‐Hsiang 
Published: June 2015

AbstractThe binuclear copper(II) and tetranuclear diiron(III)‐porphyrin‐dicopper(II) complexes with the Schiff‐base ligands of N,N′‐bis(2‐imidazolaldehyde)ethylenediimine, N,N′‐bis(2‐imidazolaldehyde)‐p‐phenyldiimine, N,N‐bis(acetylpyrazine)‐ethylenediimine and N,N′‐bis(acetylpyrazine)‐p‐phenyldiimine have been prepared and characterized. The magnetic data indicated that the spin ground states and the magneic interaction between Cu(II)‐Cu(II) or Fe(III)‐Cu(II) are dependent on the nature of the bridging ligands. A weak antiferromagnetic interaction between Fe(III) and Cu(II) is evident from the temperature‐dependent magnetic measurements. The Mössbauer spectra of iron(III) ‐porphyrin sites showed an asymmetric quadrupole doublet consistent with high‐spin iron(III) S = 5/2.
Structural Determination of the [4+2] Dimer of 2,3‐Dimethylene‐2,3‐Dihydrothiophene from Deuterium Labeling Study
Authors: Peng Chun‐Chieh , Lin Ya‐Chuan , Chou Chin‐Hsing 
Published: June 2015

Abstract2,3‐Dimethylene‐2,3‐dihydrothiophene (1a), prepared by the flash vacuum pyrolysis of 3‐methyl‐2‐thienylmethyl benzoate (7a), rapidly dimerizes to form a [4 + 2] dimer 6. The structure of the [4+2] dimer 6 was confirmed by comparing its NMR spectrum with that of the [4 + 2] dimers from 2‐dideuteriomethylene‐3‐methylene‐2,3‐dihydrothiophene (1b) and 2‐methylene‐3‐dideuteriomethylene‐2,3‐dihydrothiophene (1c).
Nucleosides 4: Synthesis of 2′,3′‐Didehydro‐2′,3′‐dideoxydoridosine and 2′,3′‐Dideoxydoridosine as Potential Antihypertensive Agents
Authors: Chern Ji‐Wang , Lin Gwo‐Sen , Chen Chien‐Shu 
Published: June 2015

AbstractTo measure the hydrophobic character of the ribose moiety of doridosine on the adenosine receptors, 2′,3′‐didehydro‐2′,3′‐dideoxydoridosine (2) and 2′,3′‐dideoxydoridosine (3) were prepared. Initial treatment of doridosine with N,N‐dimethylformamide diethylacetal, and subsequently with tert‐butyldimethylsilyl chloride gave 5. Compound 5 was then reacted with 1,1′‐thiocarbonyldiimidazole and the resulting thionocarbonate 6 was heated with triethyl phosphite at 135°C to afford 7. Treatment of compound 7 with tetrabutylammonium fluoride and methanolic ammonia furnished compound 2 in good yield. Compound 2 was subjected to catalytic hydrogenation affording compound 3 in 85% yield.
An Efficient and Neutral Catalyst for the Ketalization of Carbonyl Compounds
Authors: Liu Hung‐Hsin , Chen Teng‐Yueh , Uang Biing‐Jiun 
Published: June 2015

AbstractAn efficient ketalization of aldehydes, ketones, and α,β‐unsaturated aldehydes using thiazolium salt 1 as a neutral catalyst is described.
A Chemist's View of BCS Theory for Low Tc Superconductivity and Its Relationship to Charge Transfer and High Tc Superconductivity
Authors: Chiu Ying‐Nan 
Published: June 2015

AbstractBased on a chemist's understanding of electron transfer, attempts are made to interpret the physicists' BCS theory for low Tc superconductivity in terms of quantum chemical views. To show how to improve and apply some of the principles of the BCS theory for high Tc superconductors, especially those having to do with many‐body aspects of correlation, coherence and long‐range order, we (1) extend the two‐partner, donor‐acceptor electron transfer to large periodic systems with cyclic boundary conditions and with double‐well potentials beyond Peierls distortion. (2) introduce second‐order Jahn‐Teller stabilization and introduce vibronic mixing as configuration interaction. To take advantage of existing bonds in high Tc superconductors we propose a linear combination of bonding (two‐electron) geminals to form molecular bonding geminals which we call “Vibronic Geminals” after mixing with different running waves of bond structure vibrations. To take advantage of the valence bonds and double‐well potentials due to anti‐symmetric and other vibrations, we propose a ‘Covalon’ type model for the propagation and tunneling of such bonds which transform as Bosons.
Calculation of Vertical Ionization Potentials of Oxygen Difluoride, Difluoramine, and Difluoromethane by Local Density Approximation
Authors: Chong Delano P. 
Published: June 2015

AbstractThe vertical ionization potentials of OF2, HNF2, and CH2F2 were computed by the deMon density functional program. The results are compared with earlier calculations and with experiment. The average absolute deviation of the 21 computed ionization potentials of the outer valence electrons from experiment is 0.44 eV, which compares well with 0.37 eV for frozen‐orbital configuration‐interaction calculations. Although this performance is not as good as perturbation corrections to Koopmans' theorem, the computation requirements are much less demanding.
Enantioselective Synthesis of Naproxen
Authors: Duh Tsai‐Hui , Lin Sun‐Jin , Wang Yi‐Fong , Wu Ming‐Jung 
Published: June 2015

AbstractThe optically active naproxen was synthesized in good chemical yield and high optical purity starting from a chiral α‐ketoalcohol which was prepared from enzymatic resolution of the corresponding racemic acetate using lipase as a catalyst.