432 research outputs found
Crystal chemical and quantum chemical studies of Ba(Sr)-Nb oxide compounds
The information available on the BaO(SrO)-NbO-NbO2 system with the niobium atom in the lower oxidation degree is very limited. Very few compounds have been found previously in this system. They are BaNbO3, SrxNbO3(0,7=x=1), Ba2Nb2O9, SrNb8O14; and some suggestions on the BaNb8O14 existence have been made also. At the same time Nb-based oxide compounds could be quite interesting in the search of new noncopper high T(sub c) superconductors Researchers studied Ba(Sr) NbxO2x-2 and Ba2(Sr2)-NbxO2x-1 compositions in the phase diagram of BaO(SrO)-NbO-NbO2 system. The synthesis of the materials was carried out in vacuum at the temperatures of 1000 to 1500 C. Barium carbonate and niobium pentoxide were used as initial components. X-ray analysis was carried out
Frustration phenomena in Josephson point contacts between single-band and three-band superconductors
Within the formalism of Usadel equations the Josephson effect in dirty point
contacts between single-band and three-band superconductors is investigated.
The general expression for the Josephson current, which is valid for arbitrary
temperatures, is obtained. We calculate current-phase relations for very low
temperature and in the vicinity of the critical temperature. For three-band
superconductors with broken time-reversal symmetry (BTRS) point contacts
undergo frustration phenomena with different current-phase relations,
corresponding to {\phi}-contacts. For three-band superconductors without BTRS
we have close to sinusoidal current-phase relations and absence of the
frustration, excepting the case of very low temperature, where under certain
conditions two ground states of the point contact are realized. Our results can
be used as the potential probe for the detection of the possible BTRS state in
three-band superconducting systems.Comment: 14 pages, 7 figure
ΠΠΊΡΠΏΠ΅ΡΠΈΠΌΠ΅Π½ΡΠ°Π»ΡΠ½Ρ ΡΠ° ΡΠ΅ΠΎΡΠ΅ΡΠΈΡΠ½Ρ Π΄ΠΎΡΠ»ΡΠ΄ΠΆΠ΅Π½Π½Ρ ΡΠ°ΡΡΠΎΠΌΠ΅ΡΡΡ ΡΠ΅ΡΠ΅Π΄ 3-Π·Π°ΠΌΡΡΠ΅Π½ΠΈΡ 2-ΠΌΠ΅ΡΠΈΠ»Ρ ΡΠ½ΠΎΠ»ΡΠ½-4(1H)-ΠΎΠ½ΡΠ²
4-Hydroxy-/4-oxo tautomerism in the series of 3-substituted 2-methyl-quinolin-4(1H)-ones has been studied by 13C NMR-spectroscopy and quantum-chemical methods in various approximations (restricted Hartree-Fock method, DFT and MP2) for the isolated molecules and for solutions using empirical correction of effects for solvents (PCM COSMO procedure). Substituents that are different in their nature have no significant influence on the value of the chemical shift of carbon in position C4 of the quinolone cycle. The only exception is the carbon shielding associated with the bromine atom in the molecule of 3-bromo-2-methyl-1,4-dihydroquinoline-4-one. Significant deshielding detected in all cases in 13C NMR-spectra of the carbon nuclei in position 4 of the ring is in favour of the existence of all derivatives studied as 4-oxo forms in DMSO-d6 solution. The experimental and calculated values for the chemical shift of carbon in position C4 of 4-oxo and 4-hydroxy isomers differ considerably and can be used as a criterion for assigning quinolin-4 (1H)-ones to a particular tautomeric form.Π‘ ΠΏΠΎΠΌΠΎΡΡΡ Π―ΠΠ 13Π‘ ΡΠΏΠ΅ΠΊΡΡΠΎΡΠΊΠΎΠΏΠΈΠΈ ΠΈ ΠΊΠ²Π°Π½ΡΠΎΠ²ΠΎ-Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΈΠΌΠΈ ΠΌΠ΅ΡΠΎΠ΄Π°ΠΌΠΈ Π² ΡΠ°Π·Π»ΠΈΡΠ½ΡΡ
ΠΏΡΠΈΠ±Π»ΠΈΠΆΠ΅Π½ΠΈΡΡ
(ΠΎΠ³ΡΠ°Π½ΠΈΡΠ΅Π½Π½ΡΠΉ ΠΌΠ΅ΡΠΎΠ΄ Π₯Π°ΡΡΡΠΈ-Π€ΠΎΠΊΠ°, DFT ΠΈ ΠΠ 2) Π΄Π»Ρ ΠΈΠ·ΠΎΠ»ΠΈΡΠΎΠ²Π°Π½Π½ΡΡ
ΠΌΠΎΠ»Π΅ΠΊΡΠ» ΠΈ ΡΠ°ΡΡΠ²ΠΎΡΠΎΠ² Ρ ΠΈΡΠΏΠΎΠ»ΡΠ·ΠΎΠ²Π°Π½ΠΈΠ΅ΠΌ ΡΠΌΠΏΠΈΡΠΈΡΠ΅ΡΠΊΠΎΠΉ ΠΊΠΎΡΡΠ΅ΠΊΡΠΈΠΈ ΡΡΡΠ΅ΠΊΡΠΎΠ² ΡΠ°ΡΡΠ²ΠΎΡΠΈΡΠ΅Π»Π΅ΠΉ (ΠΏΡΠΎΡΠ΅Π΄ΡΡΠ° Π Π‘Π COSMO) ΠΈΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½Π° 4-Π³ΠΈΠ΄ΡΠΎΠΊΡΠΈ 4-ΠΎΠΊΡΠΎ-ΡΠ°ΡΡΠΎΠΌΠ΅ΡΠΈΡ Π² ΡΡΠ΄Ρ ΠΏΡΠΎΠΈΠ·Π²ΠΎΠ΄Π½ΡΡ
3-Π·Π°ΠΌΠ΅ΡΠ΅Π½Π½ΡΡ
2-ΠΌΠ΅ΡΠΈΠ»Ρ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4(1Π)-ΠΎΠ½ΠΎΠ². Π Π°Π·Π»ΠΈΡΠ½ΡΠ΅ ΠΏΠΎ ΡΠ²ΠΎΠ΅ΠΌΡ Ρ
Π°ΡΠ°ΠΊΡΠ΅ΡΡ Π·Π°ΠΌΠ΅ΡΡΠΈΡΠ΅Π»ΠΈ Π½Π΅ ΠΎΠΊΠ°Π·ΡΠ²Π°ΡΡ ΡΡΡΠ΅ΡΡΠ²Π΅Π½Π½ΠΎΠ³ΠΎ Π²Π»ΠΈΡΠ½ΠΈΡ Π½Π° Π·Π½Π°ΡΠ΅Π½ΠΈΠ΅ Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΎΠ³ΠΎ ΡΠ΄Π²ΠΈΠ³Π° ΡΠ³Π»Π΅ΡΠΎΠ΄Π° Π² ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½ΠΈΠΈ Π‘4 Ρ
ΠΈΠ½ΠΎΠ»ΠΎΠ½ΠΎΠ²ΠΎΠ³ΠΎ ΡΠΈΠΊΠ»Π°. ΠΡΠΊΠ»ΡΡΠ΅Π½ΠΈΠ΅ ΡΠΎΡΡΠ°Π²Π»ΡΠ΅Ρ Π»ΠΈΡΡ ΡΠΊΡΠ°Π½ΠΈΡΠΎΠ²Π°Π½ΠΈΠ΅ ΡΠ³Π»Π΅ΡΠΎΠ΄Π°, ΡΠ²ΡΠ·Π°Π½Π½ΠΎΠ³ΠΎ Ρ Π°ΡΠΎΠΌΠΎΠΌ Π±ΡΠΎΠΌΠ° Π² ΠΌΠΎΠ»Π΅ΠΊΡΠ»Π΅ 3-Π±ΡΠΎΠΌΠΎ-2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎΡ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4-oΠ½Π°. ΠΠ½Π°ΡΠΈΡΠ΅Π»ΡΠ½ΠΎΠ΅ Π΄Π΅Π·ΡΠΊΡΠ°Π½ΠΈΡΠΎΠ²Π°Π½ΠΈΠ΅, ΠΎΠ±Π½Π°ΡΡΠΆΠ΅Π½Π½ΠΎΠ΅ Π²ΠΎ Π²ΡΠ΅Ρ
ΡΠ»ΡΡΠ°ΡΡ
Π² ΡΠΏΠ΅ΠΊΡΡΠ°Ρ
Π―ΠΠ 13Π‘ Π΄Π»Ρ ΡΠ΄Π΅Ρ ΡΠ³Π»Π΅ΡΠΎΠ΄Π° Π² 4-ΠΎΠΌ ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½ΠΈΠΈ ΠΊΠΎΠ»ΡΡΠ°, Π³ΠΎΠ²ΠΎΡΠΈΡ Π² ΠΏΠΎΠ»ΡΠ·Ρ ΡΡΡΠ΅ΡΡΠ²ΠΎΠ²Π°Π½ΠΈΡ Π²ΡΠ΅Ρ
ΠΈΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½Π½ΡΡ
ΠΏΡΠΎΠΈΠ·Π²ΠΎΠ΄Π½ΡΡ
Π² ΡΠ°ΡΡΠ²ΠΎΡΠ΅ Π² DMSO-d6 Π² Π²ΠΈΠ΄Π΅ 4-ΠΎΠΊΡΠΎ-ΡΠΎΡΠΌ. ΠΠΊΡΠΏΠ΅ΡΠΈΠΌΠ΅Π½ΡΠ°Π»ΡΠ½ΡΠ΅ ΠΈ ΡΠ°ΡΡΠ΅ΡΠ½ΡΠ΅ Π·Π½Π°ΡΠ΅Π½ΠΈΡ Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΎΠ³ΠΎ ΡΠ΄Π²ΠΈΠ³Π° Π΄Π»Ρ ΡΠ³Π»Π΅ΡΠΎΠ΄Π° Π² ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½ΠΈΠΈ Π‘4 Π΄Π»Ρ 4-ΠΎΠΊΡΠΎ- ΠΈ 4-Π³ΠΈΠ΄ΡΠΎΠΊΡΠΈ-ΠΈΠ·ΠΎΠΌΠ΅ΡΠΎΠ² Π·Π°ΠΌΠ΅ΡΠ½ΠΎ ΠΎΡΠ»ΠΈΡΠ°ΡΡΡΡ ΠΈ ΠΌΠΎΠ³ΡΡ Π±ΡΡΡ ΠΈΡΠΏΠΎΠ»ΡΠ·ΠΎΠ²Π°Π½Ρ Π² ΠΊΠ°ΡΠ΅ΡΡΠ²Π΅ ΠΊΡΠΈΡΠ΅ΡΠΈΡ Π΄Π»Ρ ΠΎΡΠ½Π΅ΡΠ΅Π½ΠΈΡ Ρ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4(1Π)-ΠΎΠ½ΠΎΠ² ΠΊ ΡΠΎΠΉ ΠΈΠ»ΠΈ ΠΈΠ½ΠΎΠΉ ΡΠ°ΡΡΠΎΠΌΠ΅ΡΠ½ΠΎΠΉ ΡΠΎΡΠΌΠ΅.ΠΠ° Π΄ΠΎΠΏΠΎΠΌΠΎΠ³ΠΎΡ Π―ΠΠ 13Π‘ ΡΠΏΠ΅ΠΊΡΡΠΎΡΠΊΠΎΠΏΡΡ Ρ ΠΊΠ²Π°Π½ΡΠΎΠ²ΠΎ-Ρ
ΡΠΌΡΡΠ½ΠΈΠΌΠΈ ΠΌΠ΅ΡΠΎΠ΄Π°ΠΌΠΈ Π² ΡΡΠ·Π½ΠΈΡ
Π½Π°Π±Π»ΠΈΠΆΠ΅Π½Π½ΡΡ
(ΠΎΠ±ΠΌΠ΅ΠΆΠ΅Π½ΠΈΠΉ ΠΌΠ΅ΡΠΎΠ΄ Π₯Π°ΡΡΡΡ-Π€ΠΎΠΊΠ°, DFT Ρ ΠΠ 2) Π΄Π»Ρ ΡΠ·ΠΎΠ»ΡΠΎΠ²Π°Π½ΠΈΡ
ΠΌΠΎΠ»Π΅ΠΊΡΠ» Ρ ΡΠΎΠ·ΡΠΈΠ½ΡΠ² Π· Π²ΠΈΠΊΠΎΡΠΈΡΡΠ°Π½Π½ΡΠΌ Π΅ΠΌΠΏΡΡΠΈΡΠ½ΠΎΡ ΠΊΠΎΡΠ΅ΠΊΡΡΡ Π΅ΡΠ΅ΠΊΡΡΠ² ΡΠΎΠ·ΡΠΈΠ½Π½ΠΈΠΊΡΠ² (ΠΏΡΠΎΡΠ΅Π΄ΡΡΠ° Π Π‘Π COSMO) Π΄ΠΎΡΠ»ΡΠ΄ΠΆΠ΅Π½Π° 4-Π³ΡΠ΄ΡΠΎΠΊΡΠΈ ΠΎΠΊΡΠΎ-ΡΠ°ΡΡΠΎΠΌΠ΅ΡΡΡ Π² ΡΡΠ΄Ρ ΠΏΠΎΡ
ΡΠ΄Π½ΠΈΡ
3-Π·Π°ΠΌΡΡΠ΅Π½ΠΈΡ
2-ΠΌΠ΅ΡΠΈΠ»Ρ
ΡΠ½ΠΎΠ»ΡΠ½-4(1Π)-ΠΎΠ½ΡΠ². Π ΡΠ·Π½Ρ Π·Π° ΡΠ²ΠΎΡΠΌ Ρ
Π°ΡΠ°ΠΊΡΠ΅ΡΠΎΠΌ Π·Π°ΠΌΡΡΠ½ΠΈΠΊΠΈ Π½Π΅ ΡΠΈΠ½ΡΡΡ ΡΡΡΠΎΡΠ½ΠΎΠ³ΠΎ Π²ΠΏΠ»ΠΈΠ²Ρ Π½Π° Π·Π½Π°ΡΠ΅Π½Π½Ρ Ρ
ΡΠΌΡΡΠ½ΠΎΠ³ΠΎ Π·ΡΡΠ²Ρ Π²ΡΠ³Π»Π΅ΡΡ Π² ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½Π½Ρ Π‘4 Ρ
ΡΠ½ΠΎΠ»ΠΎΠ½ΠΎΠ²ΠΎΠ³ΠΎ ΡΠΈΠΊΠ»Ρ. ΠΠΈΠ½ΡΡΠΎΠΊ ΡΡΠ°Π½ΠΎΠ²ΠΈΡΡ Π»ΠΈΡΠ΅ Π΅ΠΊΡΠ°Π½ΡΠ²Π°Π½Π½Ρ Π²ΡΠ³Π»Π΅ΡΡ, ΠΏΠΎΠ²βΡΠ·Π°Π½ΠΎΠ³ΠΎ Π· Π°ΡΠΎΠΌΠΎΠΌ Π±ΡΠΎΠΌΡ Π² ΠΌΠΎΠ»Π΅ΠΊΡΠ»Ρ 3-Π±ΡΠΎΠΌΠΎ-2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΡΠ΄ΡΠΎΡ
ΡΠ½ΠΎΠ»ΡΠ½-4-oΠ½Ρ. ΠΠ½Π°ΡΠ½Π΅ Π΄Π΅Π·Π΅ΠΊΡΠ°Π½ΡΠ²Π°Π½Π½Ρ Π²ΠΈΡΠ²Π»Π΅Π½Π΅ Ρ Π²ΡΡΡ
Π²ΠΈΠΏΠ°Π΄ΠΊΠ°Ρ
Ρ ΡΠΏΠ΅ΠΊΡΡΠ°Ρ
Π―ΠΠ 13Π‘ Π΄Π»Ρ ΡΠ΄Π΅Ρ Π²ΡΠ³Π»Π΅ΡΡ Π² 4-ΠΌΡ ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½Π½Ρ ΠΊΡΠ»ΡΡΡ Π²ΠΊΠ°Π·ΡΡ Π½Π° ΠΊΠΎΡΠΈΡΡΡ ΡΡΠ½ΡΠ²Π°Π½Π½Ρ Π²ΡΡΡ
Π΄ΠΎΡΠ»ΡΠ΄ΠΆΠ΅Π½ΠΈΡ
ΠΏΠΎΡ
ΡΠ΄Π½ΠΈΡ
Ρ ΡΠΎΠ·ΡΠΈΠ½Ρ Π² DMSO-d6 Ρ Π²ΠΈΠ³Π»ΡΠ΄Ρ 4-ΠΎΠΊΡΠΎ-ΡΠΎΡΠΌ. ΠΠΊΡΠΏΠ΅ΡΠΈΠΌΠ΅Π½ΡΠ°Π»ΡΠ½Ρ ΡΠ° ΡΠΎΠ·ΡΠ°Ρ
ΡΠ½ΠΊΠΎΠ²Ρ Π·Π½Π°ΡΠ΅Π½Π½Ρ Ρ
ΡΠΌΡΡΠ½ΠΎΠ³ΠΎ Π·ΡΡΠ²Ρ Π΄Π»Ρ Π²ΡΠ³Π»Π΅ΡΡ Π² ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½Π½Ρ Π‘4 Π΄Π»Ρ 4-ΠΎΠΊΡΠΎ- Ρ 4-Π³ΡΠ΄ΡΠΎΠΊΡΠΈ-ΡΠ·ΠΎΠΌΠ΅ΡΡΠ² ΠΏΠΎΠΌΡΡΠ½ΠΎ Π²ΡΠ΄ΡΡΠ·Π½ΡΡΡΡΡΡ Ρ ΠΌΠΎΠΆΡΡΡ Π±ΡΡΠΈ Π²ΠΈΠΊΠΎΡΠΈΡΡΠ°Π½Ρ Π² ΡΠΊΠΎΡΡΡ ΠΊΡΠΈΡΠ΅ΡΡΡ Π΄Π»Ρ Π²ΡΠ΄Π½Π΅ΡΠ΅Π½Π½Ρ Ρ
ΡΠ½ΠΎΠ»ΡΠ½-4 (1Π)-ΠΎΠ½ΡΠ² Π΄ΠΎ ΡΡΡΡ ΡΠΈ ΡΠ½ΡΠΎΡ ΡΠ°ΡΡΠΎΠΌΠ΅ΡΠ½ΠΎΡ ΡΠΎΡΠΌΠΈ
Π‘ΠΈΠ½ΡΠ΅Π· Ρ ΠΊΠΎΠΌΠΏβΡΡΠ΅ΡΠ½ΠΈΠΉ ΡΠΊΡΠΈΠ½ΡΠ½Π³ Π½ΠΎΠ²ΠΈΡ 2-ΠΌΠ΅ΡΠΈΠ»Ρ ΡΠ½ΠΎΠ»ΡΠ½-4-ΠΎΠ½ΡΠ², Π·Π²βΡΠ·Π°Π½ΠΈΡ Π· ΠΏΡΡΠ°Π·ΠΎΠ»ΠΎΠ½-5-ΠΎΠ½ΠΎΠ²ΠΈΠΌ ΡΡΠ°Π³ΠΌΠ΅Π½ΡΠΎΠΌ
The 1,3-dicarbonyl derivatives of 2-methyl-1,4-dihydroquinoline-4-one have been synthesized by alkylation of methylene active compounds with 3-dimethylaminomethyl-2-methyl-1,4-dihydroquinoline-4-one. These compounds are the convenient starting material for creating the new chemical libraries in the series of 3-heteryl substituted 2-methyl-1,4-dihydroquinoline-4-ones. In this work the examples of the synthesis of new quinolone-pyrazolone systems are presented. Their condensation with hydrazine hydrate resulted in the new derivatives of 2-methyl-3-[(5-oxo-4,5-dihydro-1H-pyrazol-4-yl)methyl]-1,4-dihydroquinolin-4-ones. The estimation of novelty of the compounds obtained in such chemical databases as PubChem, ChemBl, Spresi has shown that these substances are not present in these sources, and the chemical scaffold β quinolone bound via the methylene bridge with azoles is new. Determination of 2D similarity of the compounds synthesized by standard molecular descriptors with the biologically active structures in the ChemBl_20 database has shown the uniqueness of a new quinolone scaffold and the potential anti-inflammatory activity for compounds of this series. The molecular similarity has been determined using the ChemAxon software (JKlustor, Instant JChem).ΠΠ»ΠΊΠΈΠ»ΠΈΡΠΎΠ²Π°Π½ΠΈΠ΅ΠΌ 3-Π΄ΠΈΠΌΠ΅ΡΠΈΠ»Π°ΠΌΠΈΠ½ΠΎΠΌΠ΅ΡΠΈΠ»-2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎΡ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4-ΠΎΠ½ΠΎΠΌ ΠΌΠ΅ΡΠΈΠ»Π΅Π½Π°ΠΊΡΠΈΠ²Π½ΡΡ
ΡΠΎΠ΅Π΄ΠΈ- Π½Π΅Π½ΠΈΠΉ Π±ΡΠ»ΠΈ ΡΠΈΠ½ΡΠ΅Π·ΠΈΡΠΎΠ²Π°Π½Ρ 1,3-Π΄ΠΈΠΊΠ°ΡΠ±ΠΎΠ½ΠΈΠ»ΡΠ½ΡΠ΅ ΠΏΡΠΎΠΈΠ·Π²ΠΎΠ΄Π½ΡΠ΅ 2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎΡ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4-ΠΎΠ½Π°. ΠΠ°Π½- Π½ΡΠ΅ ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΡ ΡΠ²Π»ΡΡΡΡΡ ΡΠ΄ΠΎΠ±Π½ΡΠΌ ΡΡΠ°ΡΡΠΎΠ²ΡΠΌ ΠΌΠ°ΡΠ΅ΡΠΈΠ°Π»ΠΎΠΌ Π΄Π»Ρ ΡΠΎΠ·Π΄Π°Π½ΠΈΡ Π±ΠΈΠ±Π»ΠΈΠΎΡΠ΅ΠΊ Π² ΡΡΠ΄Ρ 3-Π³Π΅ΡΠ΅ΡΠΈΠ»Π·Π°ΠΌΠ΅ΡΠ΅Π½Π½ΡΡ
2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎΡ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4-ΠΎΠ½ΠΎΠ². Π ΡΠ°Π±ΠΎΡΠ΅ ΠΏΡΠΈΠ²Π΅Π΄Π΅Π½Ρ ΠΏΡΠΈΠΌΠ΅ΡΡ ΡΠΈΠ½ΡΠ΅Π·Π° Π½ΠΎΠ²ΡΡ
Ρ
ΠΈΠ½ΠΎΠ»ΠΎΠ½-ΠΏΠΈΡΠ°Π·ΠΎΠ»ΠΎΠ½ΠΎΠ²ΡΡ
ΡΠΈΡΡΠ΅ΠΌ. ΠΠΎΠ½Π΄Π΅Π½ΡΠ°ΡΠΈΠ΅ΠΉ Π°Π»ΠΊΠΈΠ»ΠΈΡΠΎΠ²Π°Π½Π½ΡΡ
ΠΌΠ΅ΡΠΈΠ»Π΅Π½Π°ΠΊΡΠΈΠ²Π½ΡΡ
ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΠΉ Ρ Π³ΠΈΠ΄ΡΠ°Π·ΠΈΠ½ Π³ΠΈΠ΄ΡΠ°ΡΠΎΠΌ ΠΏΠΎΠ»ΡΡΠ΅Π½Ρ Π½ΠΎΠ²ΡΠ΅ ΠΏΡΠΎΠΈΠ·Π²ΠΎΠ΄Π½ΡΠ΅ 2-ΠΌΠ΅ΡΠΈΠ»-3-[(5-ΠΎΠΊΡΠΎ-4,5-Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎ-1H-ΠΏΠΈΡΠ°Π·ΠΎΠ»-4-ΠΈΠ»)ΠΌΠ΅ΡΠΈΠ»]-1,4- Π΄ΠΈΠ³ΠΈΠ΄ΡΠΎΡ
ΠΈΠ½ΠΎΠ»ΠΈΠ½-4-ΠΎΠ½ΠΎΠ². ΠΡΠΎΠ²Π΅Π΄Π΅Π½Π½Π°Ρ ΠΎΡΠ΅Π½ΠΊΠ° Π½ΠΎΠ²ΠΈΠ·Π½Ρ ΠΏΠΎΠ»ΡΡΠ΅Π½Π½ΡΡ
ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΠΉ ΠΏΠΎ Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΈΠΌ Π±Π°Π·Π°ΠΌ PubChem, ChemBl ΠΈ Spresi ΠΏΠΎΠΊΠ°Π·Π°Π»Π°, ΡΡΠΎ Π΄Π°Π½Π½ΡΠ΅ ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΡ ΡΠΎΠ²ΡΠ΅ΠΌ Π½Π΅ ΠΏΡΠ΅Π΄ΡΡΠ°Π²Π»Π΅Π½Ρ Π² ΡΡΠΈΡ
ΠΈΡΡΠΎΡΠ½ΠΈΠΊΠ°Ρ
, Π° Ρ
ΠΈΠΌΠΈΡΠ΅ΡΠΊΠΈΠΉ ΡΠΊΠ°ΡΡΠΎΠ»Π΄ β Ρ
ΠΈΠ½ΠΎΠ»ΠΎΠ½, ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½Π½ΡΠΉ ΡΠ΅ΡΠ΅Π· ΠΌΠ΅ΡΠΈΠ»Π΅Π½ΠΎΠ²ΡΠΉ ΠΌΠΎΡΡΠΈΠΊ Ρ Π°Π·ΠΎΠ»Π°ΠΌΠΈ, ΡΠ²Π»ΡΠ΅ΡΡΡ Π½ΠΎΠ²ΡΠΌ. ΠΠΏΡΠ΅Π΄Π΅Π»Π΅Π½ΠΈΠ΅ 2D ΠΏΠΎΠ΄ΠΎΠ±ΠΈΡ ΡΠΈΠ½ΡΠ΅Π·ΠΈΡΠΎΠ²Π°Π½Π½ΡΡ
ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΠΉ ΠΏΠΎ ΡΡΠ°Π½Π΄Π°ΡΡΠ½ΡΠΌ ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΡΠΌ Π΄Π΅ΡΠΊΡΠΈΠΏΡΠΎΡΠ°ΠΌ Ρ Π±ΠΈΠΎΠ»ΠΎΠ³ΠΈΡΠ΅ΡΠΊΠΈ Π°ΠΊΡΠΈΠ²Π½ΡΠΌΠΈ ΡΡΡΡΠΊΡΡΡΠ°ΠΌΠΈ Π±Π°Π·Ρ Π΄Π°Π½Π½ΡΡ
ChemBl_20 ΠΏΠΎΠΊΠ°Π·Π°Π»ΠΎ ΡΠ½ΠΈΠΊΠ°Π»ΡΠ½ΠΎΡΡΡ ΠΈ ΠΏΠ΅ΡΡΠΏΠ΅ΠΊΡΠΈΠ²Π½ΠΎΡΡΡ Π½ΠΎΠ²ΠΎΠ³ΠΎ Ρ
ΠΈΠ½ΠΎΠ»ΠΎΠ½ΠΎΠ²ΠΎΠ³ΠΎ ΡΠΊΠ°ΡΡΠΎΠ»Π΄Π° Π² Π΄ΠΈΠ·Π°ΠΉΠ½Π΅ Π»Π΅ΠΊΠ°ΡΡΡΠ²Π΅Π½Π½ΡΡ
Π²Π΅ΡΠ΅ΡΡΠ², Π° ΡΠ°ΠΊΠΆΠ΅ Π²Π΅ΡΠΎΡΡΠ½ΠΎΡΡΡ ΠΏΡΠΎΡΠ²Π»Π΅Π½ΠΈΡ ΠΏΡΠΎΡΠΈΠ²ΠΎΠ²ΠΎΡΠΏΠ°Π»ΠΈΡΠ΅Π»ΡΠ½ΠΎΠΉ Π°ΠΊΡΠΈΠ²Π½ΠΎΡΡΠΈ ΡΡΠ΅Π΄ΠΈ ΡΠΎΠ΅Π΄ΠΈΠ½Π΅Π½ΠΈΠΉ Π΄Π°Π½Π½ΠΎΠ³ΠΎ ΡΡΠ΄Π°. ΠΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΎΠ΅ ΠΏΠΎΠ΄ΠΎΠ±ΠΈΠ΅ Π±ΡΠ»ΠΎ ΠΎΠΏΡΠ΅Π΄Π΅Π»Π΅Π½ΠΎ Ρ ΠΏΠΎΠΌΠΎΡΡΡ ΠΏΡΠΎΠ³ΡΠ°ΠΌΠΌΠ½ΠΎΠ³ΠΎ ΠΎΠ±Π΅ΡΠΏΠ΅ΡΠ΅Π½ΠΈΡ ChemAxon (JKlustor, Instant JChem).ΠΠ»ΠΊΡΠ»ΡΠ²Π°Π½Π½ΡΠΌ 3-Π΄ΠΈΠΌΠ΅ΡΠΈΠ»Π°ΠΌΡΠ½ΠΎΠΌΠ΅ΡΠΈΠ»-2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΡΠ΄ΡΠΎΡ
ΡΠ½ΠΎΠ»ΡΠ½-4-ΠΎΠ½ΠΎΠΌ ΠΌΠ΅ΡΠΈΠ»Π΅Π½Π°ΠΊΡΠΈΠ²Π½ΠΈΡ
ΡΠΏΠΎΠ»ΡΠΊ Π±ΡΠ»ΠΈ ΡΠΈΠ½ΡΠ΅Π·ΠΎΠ²Π°Π½Ρ 1,3-Π΄ΠΈΠΊΠ°ΡΠ±ΠΎΠ½ΡΠ»ΡΠ½Ρ ΠΏΠΎΡ
ΡΠ΄Π½Ρ 2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈΠ³ΡΠ΄ΡΠΎΡ
ΡΠ½ΠΎΠ»ΡΠ½-4-ΠΎΠ½Ρ. ΠΠ°Π½Ρ ΡΠΏΠΎΠ»ΡΠΊΠΈ Ρ Π·ΡΡΡΠ½ΠΈΠΌ ΡΡΠ°Ρ- ΡΠΎΠ²ΠΈΠΌ ΠΌΠ°ΡΠ΅ΡΡΠ°Π»ΠΎΠΌ Π΄Π»Ρ ΡΡΠ²ΠΎΡΠ΅Π½Π½Ρ Ρ
ΡΠΌΡΡΠ½ΠΈΡ
Π±ΡΠ±Π»ΡΠΎΡΠ΅ΠΊ Π² ΡΡΠ΄Ρ 3-Π³Π΅ΡΠ΅ΡΠΈΠ»Π·Π°ΠΌΡΡΠ΅Π½ΠΈΡ
2-ΠΌΠ΅ΡΠΈΠ»-1,4-Π΄ΠΈ- Π³ΡΠ΄ΡΠΎΡ
ΡΠ½ΠΎΠ»ΡΠ½-4-ΠΎΠ½ΡΠ². Π£ ΡΠΎΠ±ΠΎΡΡ Π½Π°Π²Π΅Π΄Π΅Π½Ρ ΠΏΡΠΈΠΊΠ»Π°Π΄ΠΈ ΡΠΈΠ½ΡΠ΅Π·Ρ Π½ΠΎΠ²ΠΈΡ
Ρ
ΡΠ½ΠΎΠ»ΠΎΠ½-ΠΏΡΡΠ°Π·ΠΎΠ»ΠΎΠ½ΠΎΠ²ΠΈΡ
ΡΠΈΡΡΠ΅ΠΌ. ΠΠΎΠ½Π΄Π΅Π½- ΡΠ°ΡΡΡΡ Π°Π»ΠΊΡΠ»ΠΎΠ²Π°Π½ΠΈΡ
ΠΌΠ΅ΡΠΈΠ»Π΅Π½Π°ΠΊΡΠΈΠ²Π½ΠΈΡ
ΡΠΏΠΎΠ»ΡΠΊ Π· Π³ΡΠ΄ΡΠ°Π·ΠΈΠ½ Π³ΡΠ΄ΡΠ°ΡΠΎΠΌ ΠΎΡΡΠΈΠΌΠ°Π½Ρ Π½ΠΎΠ²Ρ ΠΏΠΎΡ
ΡΠ΄Π½Ρ 2-ΠΌΠ΅ΡΠΈΠ»-3-[(5- ΠΎΠΊΡΠΎ-4,5-Π΄ΠΈΠ³ΡΠ΄ΡΠΎ-1H-ΠΏΡΡΠ°Π·ΠΎΠ»-4-ΡΠ»)ΠΌΠ΅ΡΠΈΠ»]-1,4-Π΄ΠΈΠ³ΡΠ΄ΡΠΎΡ
ΡΠ½ΠΎΠ»ΡΠ½-4-ΠΎΠ½ΡΠ². ΠΡΠΎΠ²Π΅Π΄Π΅Π½Π° ΠΎΡΡΠ½ΠΊΠ° Π½ΠΎΠ²ΠΈΠ·Π½ΠΈ ΠΎΡΡΠΈΠΌΠ°Π½ΠΈΡ
ΡΠΏΠΎΠ»ΡΠΊ Π·Π° Ρ
ΡΠΌΡΡΠ½ΠΈΠΌΠΈ Π±Π°Π·Π°ΠΌΠΈ PubChem, ChemBl Ρ Spresi ΠΏΠΎΠΊΠ°Π·Π°Π»Π°, ΡΠΎ Π΄Π°Π½Ρ ΡΠΏΠΎΠ»ΡΠΊΠΈ Π·ΠΎΠ²ΡΡΠΌ Π½Π΅ ΠΏΡΠ΅Π΄ΡΡΠ°Π²Π»Π΅Π½Ρ Π² ΡΠΈΡ
Π΄ΠΆΠ΅ΡΠ΅Π»Π°Ρ
; Π° Ρ
ΡΠΌΡΡΠ½ΠΈΠΉ ΡΠΊΠ°ΡΡΠΎΠ»Π΄ β Ρ
ΡΠ½ΠΎΠ»ΠΎΠ½, Π·βΡΠ΄Π½Π°Π½ΠΈΠΉ ΡΠ΅ΡΠ΅Π· ΠΌΠ΅ΡΠΈΠ»Π΅Π½ΠΎΠ²ΠΈΠΉ ΠΌΡΡΡΠΎΠΊ Π· Π°Π·ΠΎΠ»Π°ΠΌΠΈ, Ρ Π½ΠΎΠ²ΠΈΠΌ. ΠΠΈΠ·Π½Π°ΡΠ΅Π½Π½Ρ 2D ΡΡ
ΠΎΠΆΠΎΡΡΡ ΡΠΈΠ½ΡΠ΅Π·ΠΎΠ²Π°Π½ΠΈΡ
ΡΠ΅ΡΠΎΠ²ΠΈΠ½ Π·Π° ΡΡΠ°Π½Π΄Π°ΡΡΠ½ΠΈΠΌΠΈ ΠΌΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½ΠΈΠΌΠΈ Π΄Π΅ΡΠΊΡΠΈΠΏΡΠΎΡΠ°ΠΌΠΈ Π· Π±ΡΠΎΠ»ΠΎΠ³ΡΡΠ½ΠΎ Π°ΠΊΡΠΈΠ²Π½ΠΈΠΌΠΈ ΡΡΡΡΠΊΡΡΡΠ°ΠΌΠΈ Π±Π°Π·ΠΈ Π΄Π°Π½ΠΈΡ
ChemBl_20 ΠΏΠΎΠΊΠ°Π·Π°Π»ΠΎ ΡΠ½ΡΠΊΠ°Π»ΡΠ½ΡΡΡΡ Ρ ΠΏΠ΅ΡΡΠΏΠ΅ΠΊΡΠΈΠ²Π½ΡΡΡΡ Π½ΠΎΠ²ΠΎΠ³ΠΎ Ρ
ΡΠ½ΠΎΠ»ΠΎΠ½ΠΎΠ²ΠΎΠ³ΠΎ ΡΠΊΠ°ΡΡΠΎΠ»Π΄Π° Π² Π΄ΠΈΠ·Π°ΠΉΠ½Ρ Π»ΡΠΊΠ°ΡΡΡΠΊΠΈΡ
ΡΠ΅ΡΠΎΠ²ΠΈΠ½, Π° ΡΠ°ΠΊΠΎΠΆ ΡΠΌΠΎΠ²ΡΡΠ½ΡΡΡΡ ΠΏΡΠΎΡΠ²Ρ ΠΏΡΠΎΡΠΈΠ·Π°ΠΏΠ°Π»ΡΠ½ΠΎΡ Π°ΠΊΡΠΈΠ²Π½ΠΎΡΡΡ ΡΠ΅ΡΠ΅Π΄ ΡΠΏΠΎΠ»ΡΠΊ Π΄Π°Π½ΠΎΠ³ΠΎ ΡΡΠ΄Ρ. ΠΠΎΠ»Π΅ΠΊΡΠ»ΡΡΠ½Ρ ΡΡ
ΠΎΠΆΡΡΡΡ Π±ΡΠ»ΠΎ Π²ΠΈΠ·Π½Π°ΡΠ΅Π½ΠΎ Π·Π° Π΄ΠΎΠΏΠΎΠΌΠΎΠ³ΠΎΡ ΠΏΡΠΎΠ³ΡΠ°ΠΌΠ½ΠΎΠ³ΠΎ Π·Π°Π±Π΅Π·ΠΏΠ΅ΡΠ΅Π½Π½Ρ ChemAxon (JKlustor, Instant JChem)
Precision determination of band offsets in strained InGaAs/GaAs quantum wells by C-V-profiling and Schroedinger-Poisson self-consistent simulation
The results of measurements and numerical simulation of charge carrier
distribution and energy states in strained quantum wells In_xGa_{1-x}As/GaAs
(0.06 < x < 0.29) by C-V-profiling are presented. Precise values of conduction
band offsets for these pseudomorphic QWs have been obtained by means of
self-consistent solution of Schroedinger and Poisson equations and following
fitting to experimental data. For the conduction band offsets in strained
In_xGa_{1-x}As/GaAs - QWs the expression DE_C(x) = 0.814x - 0.21x^2 has been
obtained.Comment: 9 pages, 12 figures, RevTeX
Influence of the axial compressor blade row defects on the industrial gas turbine performance
This paper presents the compressor blade algorithm for predicting the defect influence on the characteristics of the stage, axial compressor or GTU as a whole. The developed model is based on the use of Bezier curves, with the control point coordinates calculated using the main geometric parameters of the airfoil, which provides highly precise geometry of both the airfoil and the blade as a whole. The paper shows some results of verification of the developed method and the selected numerical model parameters, as well as the analysis of the defect influence on the airfoil flow conditions in order to demonstrate the capabilities of the algorithm. The main results of the study were summarized and recommendations for further research were developed. Β© 2020 Institute of Physics Publishing. All rights reserved
Lattice Distortion and Magnetism of 3d- Perovskite Oxides
Several puzzling aspects of interplay of the experimental lattice distortion
and the the magnetic properties of four narrow -band perovskite oxides
(YTiO, LaTiO, YVO, and LaVO) are clarified using results of
first-principles electronic structure calculations. First, we derive parameters
of the effective Hubbard-type Hamiltonian for the isolated bands using
newly developed downfolding method for the kinetic-energy part and a hybrid
approach, based on the combination of the random-phase approximation and the
constraint local-density approximation, for the screened Coulomb interaction
part. Then, we solve the obtained Hamiltonian using a number of techniques,
including the mean-field Hartree-Fock (HF) approximation, the second-order
perturbation theory for the correlation energy, and a variational superexchange
theory. Even though the crystal-field splitting is not particularly large to
quench the orbital degrees of freedom, the crystal distortion imposes a severe
constraint on the form of the possible orbital states, which favor the
formation of the experimentally observed magnetic structures in YTiO,
YVO_, and LaVO even at the HF level. Beyond the HF approximation, the
correlations effects systematically improve the agreement with the experimental
data. Using the same type of approximations we could not reproduce the correct
magnetic ground state of LaTiO. However, we expect that the situation may
change by systematically improving the level of approximations for dealing with
the correlation effects.Comment: 30 pages, 17 figures, 8 tables, high-quality figures are available
via e-mai
Approach for the Modelling of the Compressor's Defective Blades with Numerical Simulation Methods
The current work presents the intermediate results of model development to assess the impact of various defects on the axial compressor operation. Recommendations for adjusting computational models are proposed to conduct gas-dynamic and strength studies of compressor stages and blades, taking into account various defects: verification for the presented models was carried out, which results are also presented in the paper. Based on the verification calculations results some features of CFD modeling are considered, as well as requirements for the investigated defects are indicated. The Discussion section presents the defects classification according to their influence on the compressor operation, which studying is possible using a specially developed mathematical description of blade profiles and blades geometry, as well as considering all the recommendations for computational model adjusting and a general approach to blades modeling defects. Β© 2022 Institute of Physics Publishing. All rights reserved
On the non-Abelian Stokes theorem for SU(2) gauge fields
We derive a version of non-Abelian Stokes theorem for SU(2) gauge fields in
which neither additional integration nor surface ordering are required. The
path ordering is eliminated by introducing the instantaneous color orientation
of the flux. We also derive the non-Abelian Stokes theorem on the lattice and
discuss various terms contributing to the trace of the Wilson loop.Comment: Latex2e, 0+14 pages, 3 figure
Neutron diffraction study of YVO3, NdVO3, and TbVO3
The structural and magnetic properties of YVO3, NdVO3 and TbVO3 were
investigated by single-crystal and powder neutron diffraction. YVO3 shows a
structural phase transition at 200 K from an orthorhombic structure with the
space group Pbnm to a monoclinic one with the space group P21/b. But
supplementary high-resolution synchrotron diffraction experiments showed that
the monoclinic distortion is extremely small. A group theoretical analysis
shows that this magnetic state in the monoclinic phase is incompatible with the
lattice structure, unless terms of higher than bilinear order in the spin
operators are incorporated in the spin Hamiltonian. This observation is
discussed in the light of recent theories invoking unusual many-body
correlations between the vanadium t2g orbitals. A structural phase transition
back to the orthorhombic space group Pbnm is observed upon cooling below 77 K.
This transition is accompanied by a rearrangement of the magnetic structure
into a mode compatible with the lattice structure. The crystal structures of
NdVO3 and TbVO3 are closely similar to that of YVO3. However, only a single
magnetic phase transition was found in the vanadium sublattice down to 9.5 K.
Below 60 K the magnetic moments of the Nd- and Tb-ions are gradually polarized
by the ordered vanadium moments. Below 11 K, we found a noncollinear order of
the terbium moments
- β¦