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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
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
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
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
Transferability of the electronic structures of fragments and mutual influence of atoms in isovalently substituted and variable-valence series of linear inorganic molecules from the results of ab initio calculations
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Article
A version of the "frozen core AO" approximation in nonempirical calculations of molecules by Roothaan's MO LCAO SCF method
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Article
Calculation of the single-center parameters F0 (nl, n′l′) and Unl by means of slater functions with “spectroscopical” exponents
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Article
nd, (n+1)s and (n+1)p valence atomic orbital exponents of transition metal atoms and ions, and slater-condon parameters calculated from their atomic spectra