58 Result(s)
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A. N. Utenyshev
Chemistry
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Article
The Structure of Tetranuclear Zirconium Pivalate Zr4O2[(CH3)3CCO2]12 According to X-Ray Diffraction Analysis and Quantum Chemical Calculations
The crystal and molecular structure of a polynuclear pivalate complex obtained by the interaction of ZrCl4 with pivalic acid is determined by X-ray diffraction analysis. The compound C71H124O28Zr4 crystallizes in...
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Article
The Glow of Mg and Ca Atoms When They Interact with H Atoms
During the evaporation of magnesium and calcium in partially dissociated H2, a glow with λ = 4571.15 and 6572.78 Å is detected, corresponding to the transitions
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Article
Synthesis and study of new photochromic halogen-substituted spiropyrans of the indoline series
New indoline spiropyrans containing chlorine and bromine atoms in position 5 of the indoline moiety of the molecule as a substituent were synthesized and studied. The structures of the synthesized compounds we...
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Article
Nonempirical Modeling of Interactions of Fe2O2 and Fe2O4 Clusters with H2 and O2 Molecules
Quantum-chemical calculations of the geometric and electronic structures of compounds formed by the interaction of Fe2O2 and Fe2O4 clusters with diatomic H2 and O2 molecules in the gas phase have been performed b...
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Article
Cyanomethyl-Substituted Furazanoazepines: Synthesis, Structure, Enthalpy of Formation, and Ballistic Efficiency
7-Cyanomethyl-7Н-difurazano[3,4-b:3′,4′-f]furoxano[3″,4″-d]azepine (Az(O)CH2CN) and 7-cyanomethyl-7Н-trifurazano[3,4-b:3′,4′-d:3″,4″-f]azepine (AzCH2CN) are synthesized for the first time as potential dispersants...
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Article
A Surprising Example of Crystal Structure Retention for 3,5-Di-(tert-butyl)-2-hydroxyazobenzene Ligand during the Formation of Ni(II) and Pd(II) Complexes
The structures of 3,5-di-(tert-butyl)-2-hydroxyazobenzene (L) in the free state and in complexes with Ni2+ (I) and Pd2+ (II) cations are studied by X-ray diffraction (XRD). The same space group R ...
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Article
Binuclear iron tetranitrosyl complexes with m- and p-methoxybenzenethiolate and naphthalene-2-thiolate ligands: synthesis, structure, and properties
Three new binuclear iron tetranitrosyl complexes with m- and p-methoxybenzenethiolate and naphthalene-2-thiolate ligands were synthesized. The crystals of the new complexes were characterized by X-ray diffraction...
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Article
Spin-Dependent Interactions of Fe2On Clusters with H2 and O2 Molecules
The geometry and electronic structure of the Fe2O, Fe2O3, and Fe2O5 clusters and the products of their interaction with H2 and O2 in the gas phase have been calculated by the density functional theory method in t...
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Article
Exchange interaction of Mo with 3d and 4d metals in complexes with dithiooxamide: a theoretical modeling
Quantum chemical calculations of the molecular and electronic structure of the complexes [(L)2M13+(L)M22+(L)2]5− (M13+ is the Mo ion in the oxidation state +3; M22+ is the 3d and 4d transition-metal (Fe, Ru, Rh, ...
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Article
Quantum chemical study of the unusual structure of 3d metal complexes in the gas phase
Based on the previous experimental and theoretical studies of the unusual dome-shaped structures of Pd II and NiII 3,5-di(tert-butyl)-2-oxyazobenzene complexes, gas-phase quantum chemical calculations were perfor...
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Article
Synthesis and Crystal Structure of Iron(II) and Cobalt(III) Complexes with Hetarylhydrazone Derived from o-Diphenylphosphinobenzaldehyde and 1-Hydrazinophthalazine
Reaction of 1-phthalazinylhydrazone of o-diphenylphosphinobenzaldehyde (HL) with Fe(II) and Co(II) perchlorates has led to complexes of different composition and structure: [Fe(HL)2](ClO4)2 · H2O (1) and [CoL2](C...
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Article
Amazing example of the retention of an unusual domed structure of PdII 3,5-di(tert-butyl)-2-oxyazobenzene in the crystal and gas phase
The structure of the newly synthesized palladium(ii) 3,5-di(tert-butyl)-2-oxyazobenzene, PdL2, was determined by X-ray diffraction. The metal chelate was found to adopt an unusual domed conformation, with the tra...
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Article
Formation of supramolecular synthons in the crystalline structure of the dinitrosyl iron complexes with aliphatic thiourea ligands
By means of quantum-chemical calculations using Density Functional Theory, Quantum Theory of Atoms in Molecules, and Natural Bond Orbitals, theoretical modeling of intermolecular interactions has been performe...
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Article
Synthesis, Molecular Structure, and Spectral Characteristics of Lead(II) Complexes with 1,5-Dimethyl-4-[2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Pb(II) cations form complexes with 1,5-dimethyl-4-[2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (HL) in an aqueous-ethanolic solution. The C42H41N1...
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Article
Refinement of the Molecular Structure of Ammonium Pentachloroaquaferrate (NH4)2[FeCl5(H2O)]
The crystal structure of ammonium pentachloroaquaferrate (NH4)2[FeCl5(H2O)] is refined (CIF file CCDC no. 1831198). Compounds (А)х[FeCl5(H2O)], where A is an organic or inorganic anion (х = 1, 2), crystallize in ...
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Article
Synthesis of oxalic acid derivatives and their antitumor activity in experiments in vivo
A series of amino acid derivatives of oxalic acid were obtained. In combination therapy with conventional cytostatics used in lower doses, the new compounds substantially increase the efficacy of the drugs in ...
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Article
Specific Features of the Molecular Structure of A New 3-(Benzo[d]Oxazole-2-Yl)- 1-(2-(1,3,3-Trimethylindoline-2-Ylidene) Ethylidene)Naphthalene-2(1H)-One Zinc Chloride Complex
X-ray diffraction is used to determine the structure of a new 3-(benzo[d]oxazole-2-yl)-1-(2-(1,3,3- trimethylindoline-2-ylidene)ethylidene)naphthalene-2(1H)-one zinc chloride complex 1. It is demonstrated that th...
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Article
Crystal structure of copper(II) 2-methyl-3-{[3-methyl-5-oxo-1-phenylpyrazole-4-ylidene-methyl]amino}-quinazoline-4-onate
The crystal and molecular structure of a copper(II) complex based on 2-methyl-3-{[3-methyl-5-oxo-1-phenylpyrazole-4-ylidene-methyl]amino}-quinazoline-4-one is studied by single crystal X-ray diffraction. The c...
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Article
Crystal and molecular structure of the derivatives of perchlorate (4Н-chromen-4-yl) and (9Н-xanthene-9-yl) triphenyl phosphonium
The X-ray diffraction study of new derivatives of perchlorate (9Н-xanthene-9-yl) and (4H-chromen-4-yl) triphenyl phosphonium is performed. It is demonstrated that the change in the molecular structure leading ...
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Article
Synthesis and structure of 1-[(3-hydroxybenzo[b]thiophen-2-yl)methylidene]-3-oxo-5-phenyl-1-pyrazolidinium-2-ide
Potentially tautomeric azomethine imine, 1-[(3-hydroxybenzo[b]thiophen-2-yl)methylidene]-3-oxo-5-phenyl-1-pyrazolidinium-2-ide has been prepared. According to X-ray diffraction, 1H, 13C, and 15N NMR and electroni...
