Журнал
Том 59
Июнь - Июль
№5, 2018
Содержание
Обзоры
стр.1043
Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study
Ключевые слова:
relative stabilities, bonding interactions, ionization potential, electron affinity, chemical hardness
Теория строения молекул и химической связи
стр.1056
Experimental and theoretical study on new
Zn(II) halide complexes of 3,5-diazaindole
Ключевые слова:
3, 5-diazaindole, metal complexes, FTIR, NMR, DFT
стр.1067
Molecular structure, vibrational analysis, hyperpolarizability
and NBO analysis of 3-methyl-picolinic acid
using SQM calculations
and NBO analysis of 3-methyl-picolinic acid
using SQM calculations
Ключевые слова:
methyl-picolinic acid, DFT, FT-IR and FT-Raman spectra, vibrational analysis, dipole moment, hyperpolarizability, NLO effect, NBO analysis
стр.1077
Aromaticity of bare iridium trimers and Ir3M0/+
and Ir3M2+/3+
(M = Li, Na, K and Be, Ca) bimetallic clusters
(M = Li, Na, K and Be, Ca) bimetallic clusters
Ключевые слова:
iridium trimers, aromaticity, DFT calculation
стр.1089
Analysis of the interaction between the C20 cage and cis-PtCl2(NH3)2:
A DFT investigation of solvent effect, structures,
properties and topologies
A DFT investigation of solvent effect, structures,
properties and topologies
Ключевые слова:
C20 cage, cisplatin, energy decomposition analysis (EDA), solvent effect, quantum theory of atoms in molecules (QTAIM)
стр.1097
Exploration of solvent effects on the spectroscopic properties
(IR and 13C NMR) in the OsCl3(≡CCH2CMe3)(PH3)2
carbyne complex
(IR and 13C NMR) in the OsCl3(≡CCH2CMe3)(PH3)2
carbyne complex
Ключевые слова:
carbyne complex, Kirkwood—Bauer—Magat equation (KBM), solvent effect, linear solvation energy relationship (LSER)
стр.1102
Theoretical study of solvent effect on the electronic and vibrational properties of [CpFe(CO)2(NCS)] and [CpFe(CO)2(SCN)]
linkage isomers
linkage isomers
Ключевые слова:
linkage isomers, solvent effect, natural bond orbital analysis (NBO), Kirkwood—Bauer—Magat (KBM) equation, energy decomposition analysis (EDA), quantum theory of atoms in molecules (QTAIM) analysis
стр.1110
Excited states of weak interacting complexes
of formaldehyde and alkali metal ions
of formaldehyde and alkali metal ions
Ключевые слова:
excited states, time-dependent density-functional theory (TD DFT), C=O⋯M+ interaction, IR spectra, red shift and blue shift
стр.1121
Vibrational spectra, NBO and NLO analyses,
and a molecular docking study of 3a,8a-dihydroxy-2-thioxo-
1,3,3a,8a-tetrahydroindeno[1,2-d]imidazol-8(2H)-one, using DFT
and a molecular docking study of 3a,8a-dihydroxy-2-thioxo-
1,3,3a,8a-tetrahydroindeno[1,2-d]imidazol-8(2H)-one, using DFT
Ключевые слова:
3a, 8a-dihydroxy-2-thioxo-1, 3, 3a, 8a-tetrahydroindeno[1, 2-d]imidazol-8(2H)-one, vibrational analysis, DFT, NLO, NBO, molecular docking
стр.1130
A density functional investigation of geometrical and electronic structures, charge transfer, and photoluminescent property of a zinc(II) complex with 5-amino-2-(1H-benzoimidazol-2-yl)-phenol
Ключевые слова:
theoretical calculation, electronic structure, photoluminescence, LLCT, zinc(II)
Исследование строения молекул физическими методами
стр.1137
Investigation of simultaneous cation—π and π—π stacking
interactions on graphene and some bent graphenes
as curved surfaces of carbon nanohorns
interactions on graphene and some bent graphenes
as curved surfaces of carbon nanohorns
Ключевые слова:
bent graphene, carbon nanohorns, cation-π, π—π stacking, aromaticity
стр.1144
Tautomerization reaction, experimental and theoretical characterizations
of the N,N′-dipyridoxyl(4-methyl-1,2-phenylenediamine) Schiff base and its
Cu(II) complex
Ключевые слова:
synthesis, Schiff base, pyridoxal, DFT, copper, assignment, NBO, tautomerization
стр.1155
Crystal structure and third order nonlinear optical studies
on 2-phenylbenzimidazolium-p-toulenesulphonate
on 2-phenylbenzimidazolium-p-toulenesulphonate
стр.1163
High coercivity induced in nickel ferrite nanoparticles
by mechanical milling
by mechanical milling
Ключевые слова:
nickel ferrite, nanoparticle, combustion, coercivity
стр.1168
Crystal structure of new one-dimensional triple molybdate Na2K2Cu(MoO4)3
Ключевые слова:
solid state, X-ray diffraction, bond valence analysis, triple molybdate, charge distribution
стр.1173
Structural and temperature dependent electrical conductivity properties of Dy2O3—Sm2O3 co-doped Bi2O3
Ключевые слова:
electrical conductivity, solid oxide fuel cell, solid state synthesis method, Arrhenius equation, activation energy
Структура жидкостей и растворов
стр.1181
Temperature dependent microwave dielectric characterization
of associated liquids
of associated liquids
Ключевые слова:
density, viscosity, Bruggeman factor, excess inverse relaxation time, excess molar polarization
стр.1188
Structure breaking/making property of acefylline piperazine
in aqueous, aqueous methanol, and aqueous ethylene glycol systems
in aqueous, aqueous methanol, and aqueous ethylene glycol systems
Ключевые слова:
density, acefylline piperazine, drug, methanol, ethylene glycol, structure breaking/making
Кристаллохимия
стр.1198
Tetranuclear zinc(II) and mononuclear nickel(II) complexes
based on asymmetrical salamo-type ligands:
Syntheses, crystal structures and fluorescence properties
based on asymmetrical salamo-type ligands:
Syntheses, crystal structures and fluorescence properties
Ключевые слова:
asymmetric Salamo-type ligand, transition metal complex, synthesis, crystal structure, spectroscopic behavior
стр.1208
Crystal structure of mononuclear non-heme nickel(II) octahedral complex: [Ni(bqenH2)(bpy)](ClO4)2·0.125H2O
Ключевые слова:
nickel(II), single crystal X-ray crystallography, bqenH2, 2, 2'-bipyridine, hydrogen bonding, centrosymmetric, monoclinic
стр.1216
Crystal structure of the azido-bridged copper(II) complex
[Cu2L2(μ1,1-N3)2] based on 2-[(3-amino-2,2-dimethylpropylimino)-methyl]-4-bromophenol Schiff base ligand
[Cu2L2(μ1,1-N3)2] based on 2-[(3-amino-2,2-dimethylpropylimino)-methyl]-4-bromophenol Schiff base ligand
Ключевые слова:
synthesis, Schiff base ligand, copper(II), crystal structure, 2-[(3-amino-2, 2-dimethylpropylimino)-methyl]-4-bromophenol, azido-bridged, X-ray diffraction analysis
стр.1221
Fluorescent chemosensor for Pb2+ based on 1,2,4-triazole
Ключевые слова:
synthesis, 2, 4-triazole, fluorescence quenching, Pb2+
стр.1226
Crystal structures of Ru(II) complexes with
pyrazole and pyrazolate derivatives of tris(3,5-dimethylpyrazolyl)borohydride
Ключевые слова:
scorpionate degradation, pyrazole, pyrazolate-bridge, Ru(II)
стр.1232
Crystal structure of N-(2-cyano-1-phenylprop-2-en-1-yl)-4-methylbenzenesulfonamide
Ключевые слова:
synthesis, X-ray crystallographic analysis, allylsulfonamide, Morita-Baylis-Hillman adduct
стр.1235
Crystal structure and properties of bis(5-nitroimino-1,2,4-triazolate-3-yl) methane aminoguanidium
salt
Ключевые слова:
nitrogen-rich salt, crystal structure, Hirshfeld surface, thermal stability
стр.1240
Characterization and computational studies
of a co-crystal of 2-aminobenzimidazole
and 2-[(benzoylcarbamothioyl)amino]propanoic acid
of a co-crystal of 2-aminobenzimidazole
and 2-[(benzoylcarbamothioyl)amino]propanoic acid
Ключевые слова:
synthesis, alanine, amino acid, co-crystal, frontier orbitals
стр.1245
Crystal structure of 4-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-
3-yl)sulfanyl]phthalonitrile
3-yl)sulfanyl]phthalonitrile
Ключевые слова:
crystal structure, 1, 2, 4-triazole, phthalonitrile
стр.1249
Structural characterization
of 11-ethyl-6,11-dihydro-5H-dibenzo[b,e]azepine
of 11-ethyl-6,11-dihydro-5H-dibenzo[b,e]azepine
Ключевые слова:
synthesis, [b, e]dibenzazepine, amino-Claisen rearrangement, Friedel—Crafts,
X-ray crystal structure
Супрамолекулярные соединения и наноразмерные системы
стр.1254
Solvothermal syntheses, crystal structure,
and magnetic properties of a 1D Co(II) coordination polymer
based on N-[tris(hydroxymethyl)methyl]glycine
and magnetic properties of a 1D Co(II) coordination polymer
based on N-[tris(hydroxymethyl)methyl]glycine
Ключевые слова:
cobalt(II), N-[tris(hydroxymethyl)methyl]glycine, magnetic properties
стр.1260
Structural comparison of lithium iodide complexes of symmetrical
and unsymmetrical [CH2(PPh2NSiMe3)(PPh2NR)] (R = SiMe3, H) ligands
and unsymmetrical [CH2(PPh2NSiMe3)(PPh2NR)] (R = SiMe3, H) ligands
Ключевые слова:
crystal structure, Si—N cleavage, iminophosphoranyl complexes, lithium iodide, Li2N2 core
стр.1267
Biosensor properties of DA—DA dinucleotide
in the presence of di-L-lysine and single carbon nanotubes:
Molecular dynamics simulation and density functional theory approach
in the presence of di-L-lysine and single carbon nanotubes:
Molecular dynamics simulation and density functional theory approach
Ключевые слова:
diffusion coefficient, Carbon nanotube, Fukui indices, HOMO, LUMO
Структура биологически активных систем
стр.1275
Crystal structure of
2-(pyridin-4-yl)-5-(undecylthio)-1,3,4-oxadiazole
Ключевые слова:
heterocycle, synthesis, crystal structure
стр.1280
Novel phthalocyanines containing guaiacol azo dyes:
Synhthesis, antioxidant, antibacterial, and anticancer activity
Synhthesis, antioxidant, antibacterial, and anticancer activity
Ключевые слова:
phthalocyanine, azo dyes, antibacterial, antioxidant, anticancer
Самое интересное
Статьи, к которым чаще всего обращаются посетители
Рубрики