Журнал структурной химии №5 2018 (910,00 руб.)

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- -        1960 .    59 -   -            Hakkar F., Zouchoune B. Predicted structures and electronic properties of galliumindium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study Keywords: relative stabilities, bonding interactions, ionization potential, electron affinity, chemical hardness     -  Badolu S., Yurdakul . Experimental and theoretical study on the new Zn(II) halide complexes of 3,5-diazaindole Keywords: 3,5-diazaindole, metal complexes, FTIR, NMR, DFT Ramesh G., Prashanth J., Laxman Naik J., Venkatram Reddy B. Molecular structure, vibrational analysis, hyperpolarizability and NBO analysis of 3-methyl-picolinic acid using SQM calculations Keywords: methyl-picolinic acid, DFT, FTIR and FT-Raman spectra, vibrational analysis, dipole moment, hyperpolarizability, NLO effect, NBO analysis Jin Q., Jin B., Zhang Z.-H., He X.-N. Aromaticity of the bare iridium trimers and Ir3M0/+ and Ir3M2+/3+ (M= Li, Na, K and Be, Ca) bimetallic clusters Keywords: iridium trimers, aromaticity, DFT calculation Kazemi Z., Ghiasi R., Jamehbozorgi S. Analysis of the interaction between C20 cage and cis-PtCl2(NH3)2: A DFT investigation of solvent effect, structures, properties and topologies Keywords: C20 cage, cisplatin, energy decomposition analysis (EDA), solvent effect, quantum theory of atoms in molecules (QTAIM)  2018    1077 1056 1043 - 8     5, 2018 1067 1089

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Ghiasi R. Exploring of solvent effects on the spectroscopic properties (IR and 13C NMR) in the OsCl3(ģCCH2CMe3)(PH3)2 carbyne complex Keywords: carbyne complex, Kirkwood–Bauer–Magat equation (KBM), solvent effect, linear solvation energy relationship (LSER) Fereidoni S., Ghiasi R., Pasdar H. Theoretical study of solvent effect on the electronic and vibrational properties of [CpFe(CO)2(NCS)] and [CpFe(CO)2(SCN)] linkage isomers Keyword: linkage isomers, solvent effect, natural bond orbital analysis (NBO), Kirkwood–Bauer–Magat equation (KBM), energy decomposition analysis (EDA), Quantum theory of atoms in molecules analysis (QTAIM) Shuai Z., Li A.Y. Excited states of weak interacting complexes between formaldehyde and alkali metal ions Keywords: excited states, time-dependent density-functional theory (TD DFT), the C=OŒŒŒM+ interaction, infrared spectra, red shift and blue shift Hasan T., Ghalib R.M., Mehdi S.H., Singh P.K., Kumar A., Misra N. Vibrational spectra, NBO and NLO analyses, and a molecular docking study of 3a,8a-dihydroxy-2-thioxo1,3,3a,8a-tetrahydroindeno[1,2-d]imidazol-8(2H)-one using DFT Keywords: 3a,8a-dihydroxy-2-thioxo-1,3,3a,8a-tetrahydroindeno[1,2-d]imidazol-8(2H)-one, vibrational analysis, DFT, NLO, NBO, molecular docking Tong Y.-P., Liu H., Lin Y.-W. A density functional investigation of geometrical and electronic structure, charge transfer, and photoluminescent property of a zinc(II) complex with 5-amino-2-(1H-benzoimidazol-2-yl)-phenol Keywords: theoretical calculation, electronic structure, photoluminescence, LLCT, zinc(II)      Karimi P. Investigation of simultaneous cation- and — stacking interactions on graphene and some bent graphenes as curved surfaces of carbon nanohorns Keywords: bent graphene, carbon nanohorns, cation-, — stacking, aromaticity Yavari M., Beyramabadi A. S., Morsali A., Bozorgmehr M.R. Tautomerization reaction, experimental and theoretical characterizations of the N,N-dipyridoxyl(4-methyl-1,2phenylenediamine) Schiff base and its Cu(II) complex Keywords: synthesis, Schiff base, pyridoxal, DFT, copper, assignment, NBO, tautomerization 1144 1137 1130 1121 1110 1102 1097

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Sudhakar C., Saravanabhavan M., Sekar M., Babu B., Chandrasekaran J. 1155 Crystal structure and third order nonlinear optical studies on 2-phenylbenzimidazolium-p-toulenesulphonate Keywords: 2-phenylbenzimidazolium-p-toulenesulphonate, nonlinear refractive index, absorption coefficient, third order nonlinear optical susceptibility Dehghanpour H.R. High coercivity induced in nickel ferrite nanoparticles by mechanical milling Keywords: nickel ferrite, nanoparticle, combustion, coercivity Dridi W., Zid M.F. Crystal structure of new one-dimensional triple molybdate Na2K2Cu(MoO4)3 Keywords: solid state, X-ray diffraction, bond valence analysis, triple molybdate, charge distribution K M., Ar M., Polat Y., Erdoan B., Karaaslan T. Structural and temperature dependent electrical conductivity properties of Dy2O3-Sm2O3 co-doped Bi2O3 Keywords: electrical conductivity, solid oxide fuel cell, solid state synthesis method, arrhenius equation, activation energy     Maharolkar A.P., Murugkar A., Khirade P., Mehrotra S. Temperature dependent microwave dielectric characterization of associated liquids Keywords: density, viscosity, Bruggeman factor, excess inverse relaxation time, excess moalr polarization Masood S., Rehman W., Khan Z., Arshad H., Begum S., Perveen A. Structure breaking/making property of acefylline piperazine in aqueous, aqueous methanol, and aqueous ethylene glycol systems Keywords: density, acefylline piperazine, drug, methanol, ethylene glycol, structure breaking/making - Dong X.-Y., Du G.-M., Dong W.-K., An G.-X. Tetranuclear zinc(II) and mononuclear nickle(II) complexes based on asymmetrical salamo-type ligands: Syntheses, crystal structures, and fluorescence properties Keywords: asymmetric Salamo-type ligand, transition metal complex, synthesis, crystal structure, spectroscopic behavior Narulkar D.D., Srivastava A.K., Butcher R.J., Dhuri S.N. Crystal structure of mononuclear non-heme nickel(II) octahedral complex: [Ni(bqenH2)(bpy)](ClO4)2 · 0.125H2O Keywords: nickel(II), single crystal X-ray crystallography, bqenH2, 2,2-bipyridine, hydrogen bonding, centrosymmetric, monoclinic 1208 1198 1188 1181 1173 1163 1168

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Ghaemi A., Keyvani B., Fayyazi K., Rudbari H.A. Crystal structure of the azido-bridged copper(II) complex [Cu2L2(1,1-N3)2] based on the 2-[(3-amino-2,2dimethylpropylimino)-methyl]-4-bromophenol Schiff base ligand Keywords: synthesis, Schiff base ligand, copper(II), crystal structure, 2-[(3-amino-2,2-dimethylpropylimino)-methyl]-4-bromophenol, azido-bridged, X-ray diffraction analysis Zhang D.-H., Duan Y.-P., Liu Y. Fluorescent chemosensor for Pb2+ based on 1,2,4-triazole Keywords: synthesis, 2,4-triazole, fluorescence quenching, Pb2+ Kharbani D., Kurbah S.D., Rymmai E.K. Crystal structures of Ru(II) complexes with pyrazole and pyrazolate derivatives of tris(3,5-dimethylpyrazolyl)borohydride Keyword: scorpionate degradation, pyrazole, pyrazolate-bridge, Ru(II) Souza R.A.C., Guilardi S., Rubinger M.M.M., Terra L.R., Tavares E.C., Ellena J.A. Crystal structure of N-(2-cyano-1-phenylprop-2-en-1-yl)-4methylbenzenesulfonamide Keywords: synthesis, X-ray crystallographic analysis, allylsulfonamide, Morita-Baylis-Hillman adduct Yin X., Wang J., Ma Q., Wang S.-M. Crystal structure and properties of bis (5-nitroimino-1,2,4triazolate-3- yl) methane aminoguanidium salt Keywords: nitrogen-rich salt, crystal structure, Hirshfeld surface, thermal stability Odame F., Hosten E.C., Betz R., Lobb K., Tshentu Z.R. Characterization and computational studies of a co-crystal of 2-aminobenzimidazole and 2-[(benzoylcarbamothioyl)amino]propanoic acid Keywords: synthesis, alanine, amino acid, co-crystal, frontier orbitals Ustaba R., Çoruh U., Akçay H.T., Mentee E., Vazquez-Lopez E.M. Crystal structure of 4-[(4-ethyl-5-phenyl-4H1,2,4-triazol-3-yl)sulfanyl]phthalonitrile Keywords: crystal structure, 1,2,4-triazol, phthalonitrile Delgado G.E., Osal E., Mora A.J., González T., Palma A., Bahsas A. Structural characterization of 11-ethyl-6,11-dihydro-5Hdibenzo[b,e]azepine Keywords: synthesis [b,e]dibenzazepine, amino-Claisen rearrangement, Friedel-Crafts, X-ray crystal structure 1249 1245 1240 1235 1232 1221 1226 1216

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     Zhou Y., Liu X., Hu L., Wang Q., Yao M., Song B. Solvothermal syntheses, crystal structure, and magnetic properties of a 1D Co(II) coordination polymer based on N-[tris(hydroxymethyl)methyl]glycine Keywords: cobalt(II), N-[tris(hydroxymethyl)methyl]glycine, magnetic properties Thirumoorthi R., Chivers T. Structural comparison of lithium iodide complexes of symmetrical and unsymmetrical [CH2(PPh2NSiMe3)(PPh2NR)](R = SiMe3, H) ligands Keywords: crystal structure, Si—N cleavage, iminophosphoranyl complexes, lithium iodide, Li2N2 core Bagherolhashemi F., Bozorgmehr M.R., Momen-Heravi M. 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 Keywords: diffusion coefficient, carbon nanotube, Fukui indices, HOMO, LUMO   -  Shen Z.-H., Wang Q., Sun Z.-H., Wu H.-K., Tan C.-X., Weng J.-Q., Liu X.-H. Crystal structure of 2-(pyridin-4-yl)-5-(undecylthio)-1,3,4oxadiazole Keywords: heterocycle, synthesis, crystal structure Kantar C., Kaya B., Türk M., amaz S. Novel phthalocyanines containing guaiacol azo dyes: Synhthesis, antioxidant, antibacterial and anticancer activity Keywords: phthalocyanine, azo dyes, antibacterial, antioxidant, anticancer    —    1280 1275 1267 1260 1254 ©   , 2018 ©    . ..   , 2018 ©   , 2018

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