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Article
Charge Transfer Complexes of 9H-Fluoren-9-One Derivatives with 9-Methyl-9H-Carbazole: Quantum Chemical Simulation, Single Crystal X-Ray Diffraction Analysis
Based on DFT quantum chemical calculations, data on the structures and properties of charge transfer complexes of 9H-fluoren-9-one derivatives with с 9-methyl-9H-carbazole are obtained. Formation energies of the ...
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Article
Charge-Transfer Complexes of Nitro Derivatives of 9,10-Phenanthrenequinone with 9-Methyl-9H-carbazole: Quantum Chemical Simulation and X-Ray Diffraction Study
Basing on the quantum-chemical simulation in the framework of the density functional theory, the data on the structure and properties of the charge-transfer complexes of nitro derivatives of 9,10-phenanthreneq...
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Article
QUANTUM CHEMICAL SIMULATION OF 2,4,7-TRINITRO-9H-FLUORENE-9-ONE CHARGE-TRANSFER COMPLEXES WITH NONLINEAR POLYCYCLIC AROMATIC HYDROCARBONS. CRYSTAL AND MOLECULAR STRUCTURE OF THE (1:1) 2,4,7-TRINITRO-9H- FLUORENE-9-ONE COMPLEX WITH PHENANTHRENE
Structure and properties of 2,4,7-trinitro-9H-fluorene-9-one charge-transfer complexes with non-linear polycyclic aromatic hydrocarbons acting as donors are studied using quantum chemical calculations in the dens...
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Article
Cobalt Triflates [Co(H2O)6](CF3SO3)2 and Co(CF3SO3)2: Synthesis, Crystal Structures, Thermal Stability, and Magnetic Properties
Cobalt triflate hexahydrate [Co(H2O)6](CF3SO3)2 (I) is crystallized from aquos solution. The dehydration of salt I at 200°C in an argon flow affords anhydrous salt Co(CF3SO3)2 (II). The crystal structures of comp...
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Article
Quantum-Chemical Simulation of Charge-Transfer Complexes of 2,4,7-Trinitro-9H-fluoren-9-one with Donor Molecules. Crystal and Molecular Structure of the 1 : 1 Complex of 2,4,7-Trinitro-9H-fluoren-9-one with Anthracene
Quantum-chemical simulations of charge-transfer complexes of 2,4,7-trinitro-9H-fluoren-9-one with eight donor molecules differing in size and structure of the π-aromatic system have been performed in the scope of...
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Article
CHARGE TRANSFER COMPLEXES OF NITRO DERIVATIVES OF 9,10-PHENANTHRENEQUINONE WITH ANTHRACENE. CRYSTAL AND MOLECULAR STRUCTURES OF THE (1:1) COMPLEX OF 2,4,7-TRINITRO-9,10-PHENANTHRENEQUINONE WITH ANTHRACENE
Charge transfer complexes (CTCs) are obtained by the interaction of 9,10-phenanthrenequinone nitro derivatives with anthracene. By electron spectroscopy it is established that the acceptor properties of the fo...
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Article
Quantum-Chemical Simulation of the Structure of Charge-Transfer Complexes of 9,10-Phenanthrenequinone Nitro-Derivatives with Phenanthrene. Crystal and Molecular Structure of 1 : 1 Complex of 2,4,7-Trinitro-9,10-phenanthrenequinone with Phenanthrene
Data on the structure and properties of charge transfer complexes of nitro derivatives of 9,10-phenanthrenequinone (acceptor) with phenanthrene (donor) were obtained by quantum chemical calculations. The energ...
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Article
Synthesis and Structures of 1,3-Dicarbonyl Compounds Based on 9,10-Phenanthrenequinone. Crystal and Molecular Structure of the Lantern-Type Binuclear Copper(II) Complex Cu2[μ2-OOCCH2(C14H8)(CO)2OC2H5]4(NCCH3)2
1,3-Dicarbonyl compounds were synthesized by the reaction of 9,10-phenanthrenequinone with acetylacetone and acetoacetic ester followed by the reduction and were characterized by spectroscopic and quantum-chem...
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Article
Crystal, Molecular, Electronic Structures and Spectroscopic Characteristics of N-Hydroxyamide of 3-[3,3-Dimethyl-1,2,3,4-Tetrahydroisoquinolin-1-Iden]-2-Oxopropanoic Acid
X-ray crystallography, quantum chemical modeling, IR, and electron spectroscopy methods are used to establish the structure of N-hydroxyamide of 3-[3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-iden]-2-oxopropa...
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Article
Complexes of Co(II), Ni(II), and Cu(II) with (Z)-10-(2-(4-Amino-5-Thioxo-4,5-Dihydro-1H-1,2,4-Triazol-3-yl)hydrazono)-9-Phenanthrone: Synthesis, Spectral Studies, and Quantum Chemical Simulation of the Structures
The complexes of (Z)-10-(2-(4-amino-5-thioxo-4,5-dihydro-1Н-1,2,4-triazol-3-yl)hydrazono)-9-phenanthrone (HL) with the Co(II), Ni(II), and Cu(II) salts, [CoLAcDMF] (I), [NiLAcDMF] (II), [CuL(Н2О)]ClO4 (III), and ...
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Article
Coordination Compounds of Bivalent Metals with (Z)-4-(2-Hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one: Crystal and Molecular Structure of C16H13N5O4
Five novel metal coordination compounds with (Z)-4-(2-hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one (H2L) have been prepared and isolated in crystalline state. Crystal and molecular struc...
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Article
Crystal structure of (2Z)-(3,3-dimethyl-3,4-dihydroisoquinolin- 1(2H)-ylidene)nitrosoacetonitrile
The crystal structure of (2Z)-(3,3-dimethyl-3,4-dihydroisoquinolin-1(2Н)-ylidene)nitrosoacetonitrile is determined (T = 150 K, R1 = 0.0435). The compound crystallizes as the E-cis and Z-cis isomers of the nitroso...
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Article
Reaction of 8-chloro-5,7-dinitroquinoline with β-dicarbonyl compounds
3-(5,7-Dinitroquinolin-8-yl)pentane-2,4-dione, 5-(5,7-dinitroquinolin-8-yl)pyrimidine-2,4,6-trione, and 5-(5,7-dinitroquinolin-8-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione cesium salts have been synthesized by a s...
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Article
Synthesis, crystal structure, and electronic structure of a copper(II) chloride complex with 9(E)-phenanthrene-9,10-dione[(1Z)-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]hydrazone [Cu2(L-H)2Cl2]
The [Cu2(L-H)2Cl2] compound (I) has been obtained by the reaction of 9(E)-phenanthrene-9,10-dione[(1Z)-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]hydrazone with copper(II) chloride. The crystal and molecul...
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Article
Crystal and molecular structure and electronic structure of a copper(II) complex with 10-(1-phthalazinylazo)-9-phenanthrol (HL) [Cu2(L)2(H2O)4](ClO4)2
The [Cu2(L)2(H2O)4](ClO4)2 compound (I) have been synthesized by the reaction of 10-(1-phthalazinylazo)-9-phenanthrol (HL) with tetraamminecopper(II) perchlorate, and its crystal and molecular structure has been ...
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Article
Competing tautomeric transformations and the structure of 1-(alkyl,aryl)amino-4-hydroxyanthraquinones
Keto-enol and amine-imine tautomerism and equilibria with trans-conformers are characteristic of 1-(alkyl,aryl)amino-4-hydroxy-9,10-anthraquinones. Amino forms possess 1,10- and 1,4-, but not 9,10-quinoid structu...
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Article
Molecular, crystal, and electronic structure of the cobalt(II) complex with 10-(2-benzothiazolylazo)-9-phenanthrol
The reaction of 10-(2-benzothiazolylazo)-9-phenanthrol (HL) with cobalt(II) acetate gives the coordination compound [CoL 2] · CHCl3 (I). The molecular and crystal structure of I is determined by X...
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Article
Study of tautomeric transformations of 1,4,5,8-tetraaminoanthraquinone by electronic spectroscopy
Based on the example of 1,4,5,8-tetraamino-9,10-anthraquinone, a method is described for establishing the tautomeric compositions and sequences of tautomeric transformations that occur in known samples of quin...
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Article
Tautomeric composition and tautomeric transformation sequence of 1,4-bis(alkylamino)anthraquinones
Compounds widely known as 1,4-bis(alkylamino)-9,10-anthraquinones are in fact neither individual substances nor substituted 9,10-anthraquinones but equilibrium mixtures of tautomers. Their aminoimine tautomeri...
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Article
Synthesis, crystal structure, and spectroscopic studies of 10-(1-phthalazinylazo)-9-phenanthrol (HL). Complexation of cadmium and zinc chlorides with HL
10-(1-Phthalazinylazo)-9-phenanthrol (HL, I) was synthesized by the reaction between 1-hydrazinophthalazine and 9,10-phenanthrenequinone. The crystal and molecular structures of compound I were determined by X-ra...
