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71.
Marijana Gavranić Branko Kaitner Ernest Meštrović 《Journal of chemical crystallography》1996,26(1):23-28
The structures of N-(-naphthyl)-2-oxy-1-naphthaldimine1 and N-(-naphthyl)-2-oxy-1-naphthaldimine2 have been investigated by X-ray analysis and by spectroscopic methods. Crystals of1 are monoclinic, space groupPn, with cell dimensionsa=10.823(3),b=5.826(2),c=11.899 (3) Å, and =99.66(3)°. Compound2 crystallizes in the orthorhombic space groupPca21 witha=17.564(3),b=6.314(2), andc=13.663(4) Å. The IR spectra exhibited neither N–H nor O–H stretching frequencies. The existence of theintramolecular hydrogen bonding of N–H...O type was predicted by spectroscopic experiment but unequivocally established by diffraction experiment in both cases1 and2. The molecules1 and2 are significantly planar with considerable quinoid effect at the 2-oxy-naphthaldimine moiety. Although essentially planar, both molecules1 and2 show the delocalization of -electrons only in the central part of the molecules including C=N imino group with pendent ring carbon atoms.Intermolecular attractions in the crystals belong to weak van der Waals interactions-between discrete planar molecules spatially arranged into the expectedherringbone motif in the solid state. 相似文献
72.
Harding ME Vázquez J Ruscic B Wilson AK Gauss J Stanton JF 《The Journal of chemical physics》2008,128(11):114111
Effects of increased basis-set size as well as a correlated treatment of the diagonal Born-Oppenheimer approximation are studied within the context of the high-accuracy extrapolated ab initio thermochemistry (HEAT) theoretical model chemistry. It is found that the addition of these ostensible improvements does little to increase the overall accuracy of HEAT for the determination of molecular atomization energies. Fortuitous cancellation of high-level effects is shown to give the overall HEAT strategy an accuracy that is, in fact, higher than most of its individual components. In addition, the issue of core-valence electron correlation separation is explored; it is found that approximate additive treatments of the two effects have limitations that are significant in the realm of <1 kJ mol(-1) theoretical thermochemistry. 相似文献
73.
The transformation of ethyl 3-{[1-(alkoxycarbonyl)-2-(dimethylamino)ethenyl]amino}2-cyanoprop-2-enoates 2 to dialkyl 3-aminopyrrole-2,4-dicarboxylates 3 in good yields is described. 相似文献
74.
Branko S. Jursic 《International journal of quantum chemistry》1997,62(5):515-520
The isomerization of difluorovinylidene: C = CF2 into difluoroacetylene FCCF was systematically studied using density functional theory (DFT) methods with the 6-311 + G(2 p, 2 p) Gaussian-type basis set. The computed geometries for the reactant, product, and transition state as well as the enthalpy and reaction barrier were compared with the previously computed values obtained by the LSD and NLSD DFT methods and the ab initio CCSD method. The suitability of some of the DFT methods for the computation of this system was discussed and the best estimated computational data were selected. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 515–520, 1997 相似文献
75.
Marijan Kočevar Branko Stanovnik Miha Tišler 《Monatshefte für Chemie / Chemical Monthly》1988,119(5):597-603
Pyrido[2,3:3,4]pyrazolo[5,1-c][1,2,4]benzotriazin-4(1H)ones were transformed via their oximes in aSemmler-Wolff aromatization process in the tetracyclic heteroaromatic amines4 or bySchmidt reaction into a mixture of the same amine4 and a ring enlarged lactam3. Syntheses of some halo pyrazolo[3,4-b]pyridines and a photochemical transformation of 3-azidopyrazolo[3,4-b]pyridine are also described.
Über dieSemmler-Wolff- undSchmidt-Reaktion einiger Pyrido[2,3:3,4]pyrazolo[5,1-c][1,2,4]benzotriazine
Zusammenfassung Pyrido[23:3,4]pyrazolo[5,1-c][1,2,4]benzotriazin-4(1H)one werden über Oxime in einerSemmler-Wolff-Reaktion in die tetracyklischen aromatischen Amine4 umgewandelt. In einerSchmidt-Reaktion wurden dieselben Ketone in ein Gemisch aus Amin4 und Lactam3 übergeführt. Synthesen von halogensubstituierten Pyrazolo[3,4-b]pyridinen und photochemische Umwandlung von 3-Azidopyrazolo[3,4-b]pyridin werden beschrieben.相似文献
76.
Andrej Petrič M. Tišler Branko Stanovnik 《Monatshefte für Chemie / Chemical Monthly》1983,114(5):615-624
Syntheses of isomeric azolopyridopyrimidines are described. As starting material the corresponding pyridopyrimidines were used. It could be established that in many cases a transformation of a functional group with the purpose to form an annelated five-membered ring proceeded with ring opening at the pyrimidine part. Subsequent ring closure with one carbon synthons gave then the desired tricyclic heterocycles. 相似文献
77.
78.
Radoslava Stojanović Vesna Ilić Verica Manojlović Diana Bugarski Marija Dević Branko Bugarski 《Applied biochemistry and biotechnology》2012,166(6):1491-1506
In this work, we describe an optimized procedure based on gradual hemolysis for the isolation of hemoglobin derived from bovine
slaughterhouse erythrocytes in a membrane bioreactor. The membrane bioreactor system that provided high yields of hemoglobin
(mainly oxyhemoglobin derivate) and its separation from the empty erythrocyte membranes (ghosts) was designed at a pilot scale.
Ten different concentrations of hypotonic media were assessed from the aspect of the extent of hemolysis, hematocrit values
of the erythrocyte suspensions, cell swelling, and membrane deformations induced by decreased salt concentration. Effective
gradual osmotic hemolysis with an extent of hemolysis of 88% was performed using 35 mM Na-phosphate/NaCl buffer of pH 7.2–7.4.
Under these conditions most of the cell membranes presented the appearance of the normal ghosts under phase contrast microscope.
The hemoglobin purity of >80% was confirmed by SDS-PAGE. Kinetic studies showed that maximal concentration of hemoglobin was
reached after 40 min, but the process cycle at which recovery of 83% was achieved lasted for 90 min. The dynamics of both
steps, (1) transport through the membrane of erythrocytes during process of hemolysis and (2) transport through the reactor
filters, were evaluated. 相似文献
79.
A one‐step ‘ring switching’ transformation of (S)‐3‐[(dimethylamino)methylidene]‐5‐(methoxycarbonyl)tetrahydrofuran‐2‐one ( 4 ) with 2‐pyridineacetic acid derivatives ( 5–7 ) and 2‐aminopyridines ( 8, 9 ) afforded the corresponding 3‐(4‐oxo‐4H‐quinolizinyl‐3)‐ (15–17) and 3‐(4‐oxo‐4H‐pyridino[1,2‐a]pyrimidinyl‐3)‐2‐hydroxypropanoates ( 18, 19 ), respectively. 相似文献
80.
The methylation of some pyrazolin-5-ones with dimethyl sulfate in different reaction conditions is described, ft is found that it is possible achived selective introducing of methyl group in desired position of pyrazolin-5-one ring which is of great interest for preparation of many analgesics and antipyretics with pyrazolin-5-one unit. 相似文献