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Article
Open AccessNew Macrocyclic Bis-1,10-phenanthroline-2,9-dicarboxamides. Synthesis and Stereodynamics in Solution
New macrocyclic 1,10-phenanthroline-2,9-dicarboxamide derivatives containing two phenanthroline cores were synthesized, and their structure was confirmed by NMR spectroscopy and other methods. The new macrocyc...
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Article
1,10-Phenanthroline-2,9-dicarboxylic acid diamides: synthesis, structure, and solubility
A wide range of 1,10-phenanthroline-2,9-dicarboxylic acid diamides was synthesized, differing in the structure of substituents in the amide function and in the nature of substituents at positions 4 and 7 of th...
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Article
New benzo[f]quinolino[3,4-b][1,7]naphthyridine-6,8(5H,9H)-diones: synthesis, electronic, molecular, and crystal structures. Protonation and complexation with lanthanum and europium salts
A series of novel benzo[f]quinolino[3,4-b][1,7]naphthyridine-6,8(5H,9H)-diones, which are promising ligands for the extractive separation of actinides and lanthanides, and also their complexes with lanthanum and ...
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Article
Organic chemistry. History and mutual relations of universities of Russia
The review describes the history of development of organic chemistry in higher schools of Russia over a period of 170 years, since the emergence of organic chemistry in our country till now.
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Article
Unusual reaction of bromoalkyl trifluoromethyl ketones with symmetrically disubstituted ethylenediamines. Theoretic investigation applying methods of density functional and multiparticle perturbation theory МР-2
Mechanism of a multistage reaction between α-bromotrifluoromethylenones and N,N′-dialkylethylenediamines was examined in detail using quantum chemical methods of density functional (non-empirical functional РВЕ, ...
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Article
A study of binuclear zirconium hydride catalysts of the hydrogenolysis of alkanes by the density functional theory method
Binuclear hydride centers containing two Zr(IV) atoms are suggested as promising catalysts for the hydrogenolysis of alkanes under mild conditions (T < 450 K, p ∼ 1 atm). Reactions of model compounds L2(H)Zr(X)2Z...
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Article
Mechanism of ethylene hydroformylation on platinum complexes with hydrophosphoryl ligands: a DFT study
The mechanism of ethylene hydroformylation on model organoplatinum hydrides [(R2PO)2H]Pt(PR3)(H)] (R = H, Me, CF3) was studied within the framework of the density functional theory with the PBE gradient-corrected...
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Article
“Proton trigger” in catalytic hydroformylation of alkenes on platinum complexes with hydrophosphoryl ligands
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Article
Catalytic reactions of hydrocarbons promoted by coordination unsaturated Zr and Ti compounds: A density functional theory study
The paper is a review of a series of publications devoted to a number of homogeneous and heterogeneous catalytic reactions, their mechanisms, and energy characteristics. These reactions are promoted by coordin...
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Article
Catalytic hydrogenation of Nb2O on palladium cis-dihydride (Meb2PCHb2CHb2PMeb2)PdHb2 by para-hydrogen as a promising route to para-water
Quantum chemical simulation in the framework of the density functional theory (PBE functional, TZV2p basis set for valence electrons and SBK-JC pseudopotentials for core electrons) of the mechanism of catalyti...
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Article
New strategy and methods for constructing artificial macrocyclic anion receptors. Selective binding of tetrahedral oxoanions
A new rational strategy for assembling highly selective neutral macrocyclic anionic receptors proposed by the authors is considered. The strategy includes preliminary theoretical modeling of supramolecular com...
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Article
The dynamic structure of cis and trans conformers of substituted phosphinous acids
The potential energy surfaces of bis-(trifluoromethyl)-phosphinous (III), diemthylphosphinous (IV), and bis-(pentafluorophenyl)-phosphinous (V) acids, the geometric parameters of the cis and trans conformers of t...
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Article
Quantitative 2H NMR spectroscopy
The selectivity of deuterium distribution between the nonequivalent positions in 3-carene (1), 4-α-acetyl-2-carene (2), and 4-(1-hydroxyethyl)-2-carene (3) has been measured by 2H-{1H} NMR spectroscopy at the nat...
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Article
Inversion of the sign of the magnetic isotope effect of mercury in photolysis of substituted dibenzylmercury
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Article
Tautomerism of hydrophosphoryl compounds and their features as ligands in metal complex catalysis. Quantum-chemical simulations by the density functional method
The density functional method (gradient-corrected nonempirical functional PBE, basis TZ2p) was used to perform a large-scale study of the mechanism of tautomerization of hydrophosphoryl compounds RR′P (H)O ⇄ R...
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Article
New uranium(VI) complexes with macrocyclic schiff bases and their derivatives
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Article
Hydrogenolysis and Hydroisomerization of Neopentane on Titanium and Zirconium Hydrides Stabilized on the Surface of SiO2: A Theoretical Study by Density Functional Theory
The model reactions of neopentane hydrogenolysis and hydroisomerization on transition metal hydrides (≡ Si−O)3MIVH (1), (=eqSi−O)2MIVH2 (2), and (≡Si−O)2MIIIH (3) (M = Zr, Ti) immobilized on the surface of silica...
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Article
Photochemical reactions of di(naphthyl-1-methyl)mercury in various solvents
It was found that the photolysis of di(naphthyl-1-methyl)mercury (1) gives 1,2-dinaphthylethane (2) in heptane and benzene solvents and 2 and 1-methylnaphthalene in isopropanol and acetonitrile. Irradiation of 1 ...
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Article
A density functional theory study of dimers of hydrophosphoryl compounds and proton transfer in them
The structures of dimers of several types of dimethylphosphinous acid (CH3)2POH and dimethylphosphine oxide (CH3)2P(O)H and dimers of the corresponding perfluorinated derivatives (CF3)2POH and (CF3)2P(O)H were st...
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Article
A density functional theory study of the structure and tautomerism of hydrophosphoryl compounds
The geometry, electron density distribution, dipole moments, energy and nodal properties of frontier orbitals, and relative stability of tautomeric forms were studied using density functional theory (PBE, TZ2p...
