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1.
The title compound, (p-methoxyphenyl)thiosemicarbazide, has been characterized by elemental analysis, IR, electronic spectroscopy, and single-crystal X-ray diffraction. Ab initio calculations of the structure, atomic charges, natural bond orbital, topological analysis, and thermodynamic functions of the title compound were performed at HF/6-311G** and B3LYP/6-311G** levels of theory. The calculated results show that the sulfur atom and nitrogen atoms have bigger negative charges, which result in that they are the potential sites to react with the metallic ions. Electronic absorption spectra were calculated by the time-dependent density functional theory (TD-DFT) and configuration interaction single-excitation (CIS) methods and they are corresponding to the experimental values. The calculation of the second-order optical nonlinearity was carried out, and the molecular hyperpolarizability was 2.592×10−30 esu, indicating it is a potential candidate as second-order nonlinear optical material. 相似文献
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Mohamed F. Abdel-Megeed Mohamed M. Azaam Gamal A. El-Hiti 《Monatshefte für Chemie / Chemical Monthly》2007,138(2):153-156
Summary. Diazotized 3-amino-2-thioxo-2,3-dihydro-1H-quinazolin-4-one was coupled with various hydroxy aromatics to give the corresponding 3-arylazo-2-thioxo-2,3-dihydro-1H-quinazolin-4-ones in reasonable yields. The dyes produced were applied to polyesters as disperse dyes and their fastness
properties were elevated. 相似文献
4.
V. F. Mironov L. M. Burnaeva I. A. Litvinov Yu. Yu. Kotorova A. B Dobrynin R. Z. Musin I. V. Konovalova 《Russian Chemical Bulletin》2004,53(8):1704-1710
The reaction of the di-O-trimethylsilyl derivative of 2-hydroxynicotinic acid with methyl phosphodichloridite afforded 2-methoxy-1,3,2-dioxaphosphorino[4,5-b]pyridin-4(4H )-one. The NMR spectrkscopic data suggest that the reaction of the latter with hexafluoroacetone produces unstable 2-methoxy-2,5-dioxo-4,4-bis(trifluoromethyl)-4,5-dihydro-1,3,2-dioxaphosphepino[4,5-b]pyridine, which is readily transformed into 9-methyl-2,5-dioxo-4,4- bis(trifluoromethyl)-4,5-dihydro-1,3,2-dioxaphosphepino[4,5-b]pyrid-9-inium-2-oate. The structure of the hydrolysis product of the latter, viz., 1-methyl-3-(2-hydroxy-3,3,3-trifluoro-2- trifluoromethylpropanoyl)pyridin-2-one, was established by X-ray diffraction analysis.Published in Russian in Izvestiya Akademii Nauk.
Seriya Khimicheskaya, No. 8, pp. 1640–1646, August, 2004. 相似文献
5.
E. V. Deeva T. V. Glukhareva N. A. Zybina Yu. Yu. Morzherin 《Russian Chemical Bulletin》2005,54(6):1537-1538
The reactions of 2-(3,5-dimethylpiperidino)benzaldehyde with Meldrum's acid and cyclohexane-1,3-dione occur as a tandem of
the Knoevenagel condensation and cyclization promoted by the tert-amino effect. The cyclization yields only one isomer with the axial hydrogen atoms in positions 4 and 4a of the benzoquinolizine
ring.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1492–1494, June, 2005. 相似文献
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Kh. M. Shakhidoyatov Yasser Barakat M. G. Levkovich N. D. Abdullaev 《Chemistry of Natural Compounds》2007,43(4):429-436
1-Acyl-and 1,2-dihydro-1H(methyl, acyl)deoxyvasicinones were synthesized. Their PMR and 13C NMR spectra were investigated. The chemical shifts and SSCC were determined. 1-Acyl derivatives were produced by acylation
of 1,2-dihydrodeoxyvascinone with caprylyl-and chloroacetylchlorides. It was shown that the Cl atom of 1-chloroacetyldeoxyvasicinone
was labile and underwent nucleophilic substitution by amines. In contrast with this, it reacted with cyanide, hydroselenide,
methoxide, phenoxide, and anions of compounds with an activated methylene group in a completely different direction to cleave
the chloroacetyl group and form 1,2-dihydrodeoxyvasicinone. It was found that addition of 1,2-dihydrodeoxyvasicinone to phenylacetylene
occurred regio-and stereoselectively to form the cis-isomer of 1-(2-phenylvinyl)-1,2-dihydrodeoxyvasicinone.
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Translated from Khimiya Prirodnykh Soedinenii, No. 4, pp. 353–359, July–August, 2007. 相似文献
8.
J. A. Jilani 《Chemical Papers》2007,61(5):410-412
8-Amino-1-methoxy-6H-dibenzo[b,d]pyran-6-one was synthesized in a one-pot reaction of 2′,6′-dimethoxy-4-nitro-1,1′-biphenyl-2-carboxylic acid methyl ester
using hydroiodic acid as a reagent to effect O-demethylation, lactonization, and nitro reduction to amine. This new reaction represents an improved alternative to the previously
reported three-step reactions for this transformation. 相似文献
9.
A. D. Dubonosov V. P. Rybalkin Ya. Yu. Vorob’eva V. A. Bren’ V. I. Minkin S. M. Aldoshin V. V. Tkachev A. V. Tsukanov 《Russian Chemical Bulletin》2004,53(10):2248-2252
It was shown by electron absorption spectroscopy and X-ray diffraction analysis that steric strains in photochromic 2-(N-acyl-N-arylaminomethylene) benzo[b]thiophen-3(2H)-one molecules ortho-substituted in the N-phenyl ring increase the quantum yield of the N→O photoinduced rearrangement in accord with an increase in the steric constant of the ortho-substituent.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 2151–2155, October, 2004. 相似文献
10.
A new synthetic approach to 4E,7Z-tridecadien-1-ylacetate, a component of the Phthorimaea opercucella (Zeller) potato moth sex pheromone, was developed using a highly stereoselective Claisen rearrangement and Wittig reaction.
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Translated from Khimiya Prirodnykh Soedinenii, No. 3, pp. 235–236, May–June, 2007. 相似文献
11.
Ahmad Shaabani Ebrahim Soleimani Maria Darvishi 《Monatshefte für Chemie / Chemical Monthly》2007,138(1):43-46
Summary. The three-component condensation of aldehyde, N,N′-dimethylbarbituric acid and alkyl or aryl isocyanide afforded the corresponding furo[2,3-d]pyrimidine-2,4(1H,3H)-diones in 1-butyl-3-methylimidazolium bromide as an ionic liquid in high yields at room temperature within several minutes. 相似文献
12.
M. Madesclaire V. P. Zaitsev J. V. Zaitseva S. Kh. Sharipova 《Chemistry of Heterocyclic Compounds》2007,43(10):1325-1332
A synthesis is reported for (4R,5R)-and (4S,5S)-4-hydroxymethyl-5-(4-nitrophenyl)oxazolidin-2-ones and (1′R,4R)-and (1′S,4S)-4-[hydroxy(4-nitrophenyl)methyl]oxazolidin-2-ones from (1R,2R)-and (1S,2S)-2-amino-1-(4-nitrophenyl)-1,3-propanediols. The effect of the experimental conditions on the formation of these compounds
was studied.
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 10, pp. 1562–1570, October, 2007. 相似文献
13.
The electronic structure and ionization energies of chelate complexes were calculated for transition metals Sc, Ti, and V using the Hartree-Fock (HF)SCF ab initio approximations. As the number of d electrons increases in the series of these compounds, the sequence of HF orbitals does not agree any longer with the PES bands and with the data obtained in the density functional theory approximation. Using the configuration interaction (CI) method considerably improves agreement with experiment. For the vanadium complex containing an odd d electron in the ionized state, the HF orbitals become a rough approximation for the CI decomposition, hindering the interpretation of the ionic states.Original Russian Text Copyright © 2004 by V. I. Vovna and I. S. OsmushkoTranslated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 651–659, July–August, 2004.This revised version was published online in April 2005 with a corrected cover date. 相似文献
14.
Yu. A. Borisov 《Russian Chemical Bulletin》2000,49(11):1820-1822
The proton affinity (PA) energies of fluoro derivatives of benzene, toluene, andm-xylene were obtained fromab initio MP2-FC/6-31G* calculations and compared with experimental results. Protonated forms of the molecules, resulting from different ways of
proton addition, were studied. Relative concentrations of isomeric arenonium ions were calculated and compared with the results
of NMR studies on arenonium ions in solutions.
Published inIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 1847–1849, November, 2000. 相似文献
15.
The geometries of N,N′-diphenylbenzene-1,4-diamine (DPPD), N-phenyl-N′-(1-phenylethyl)benzene-1,4-diamine (SPPD), N-(4-methylpentan-2-yl)-N′-phenylbenzene-1,4-diamine (6PPD), N-propan-2-yl-N′-phenylbenzene-1,4-diamine (IPPD), N-(2-methoxybenzyl)-N′-phenylbenzene-1,4-diamine (MBPPD), and N-phenyl-N′-(2-phenylpropan-2-yl)benzene-1,4-diamine (CPPD) as well as of their dehydrogenation products were optimized by the semiempirical
AM1 method. The results support the idea of stable NB=CX structures formation during the consecutive dehydrogenation of SPPD, 6PPD, IPPD, and MBPPD antioxidants. The biradicals formed
during the second step of dehydrogenation of substituted phenylenediamines might be important for their antioxidant effectiveness.
Dedicated to Professor Vladimír Kvasnička, DrSc., in honour of his 65th birthday 相似文献
16.
The dried and aerial part of Linum mucronatum ssp. mucronatum was analyzed by gas chromatography-mass spectrometry (GC-MS). Two aryltetralin lignans, podophylloyoxin, 6-methoxypodophylloyoxin, and β-peltatin, were identified. This is the first report of the analysis of L. mucronatum ssp. mucronatum.__________Published in Khimiya Prirodnykh Soedinenii, No. 1, pp. 24–25, January–February, 2005. 相似文献
17.
N-Bromo and N-chlorosuccinimides add to 1-phenyltricyclo[4.1.0.02,7]heptane in CH2Cl2 with cleavage of the C(1)-C(7) bond to give isomeric 1 : 1 Markownikoff-type endo, anti-adducts of the norpinane structure in a ∼3 :7 ratio corresponding to N and O alkylation of succinimide.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No.2, pp. 457–460, February, 2005 相似文献
18.
O. Yu. Sapozhnikov V. V. Dyachuk M. D. Dutov V. V. Kachala S. A. Shevelev 《Russian Chemical Bulletin》2005,54(5):1331-1334
A method is developed for the preparation of 4-(vic-triazol-1-yl)indoles that involves replacement of the ortho-NO2 group in E-2,4,6-trinitrostilbenes by an azido group, condensation of E-2-azido-4,6-dinitrostilbenes with acetylacetone, replacement of the second ortho-NO2 group in the resulting stilbenes by N3, and subsequent thermolysis of the azide into the target indole. The reactions of E-2-azido-4,6-dinitrostilbenes with cyclohexane-1,3-dione gave E-2-amino-4,6-dinitrostilbenes, which can be used for selective transformation of the ortho-NO2 group into an amino group in E-2,4,6-trinitrostilbenes.
Dedicated to Academician N. K. Kochetkov on the occasion of his 90th birthday.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 1293–1296, May, 2005. 相似文献
19.
E. B. Tsupak M. A. Shevchenko V. V. Kostrub Yu. N. Tkachenko 《Russian Chemical Bulletin》2007,56(11):2330-2336
5-Aroyl-1,3,6-trimethyluracils were converted to pyrano[4,3-d]pyrimidinium salts. Reactions of the salts obtained with ammonia, primary amines, and hydrazine were studied.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2251–2257, November, 2007. 相似文献
20.
Diacylation of fluoroalkyl-containing α-aminovinyl ketones with oxalyl chloride afforded 5-alkyl-4-polyfluoroacylpyrrole-2,3(1H)-diones.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 2240–2242, October, 2004. 相似文献