V. V. Varfolomeeva, A. V. Terentev
Samara National Research University, Samara, Russia
Keywords: слабые водородные связи, нежесткие молекулы, термодинамические характеристики адсорбции, молекулярно-статистический расчет, графитированная термическая сажа, индекс нековалентных взаимодействий (NCI), теория функционала плотности (DFT), weak hydrogen bonds, nonrigid molecules, thermodynamic characteristics of adsorption, molecular-statistical calculation, graphitized thermal carbon black, non-covalent interaction (NCI) index, density functional theory (DFT)
On the example of aromatic alcohols, amines and thiols, weak hydrogen bonds ОН⋯π, NH⋯π, SН⋯π, CН⋯O, CН⋯N in the adsorption of nonrigid molecules on graphitized thermal carbon black (GTCB) are discussed in the review. The main theoretical approaches used for the description of the nature and the determination of the hydrogen bond energy are analyzed and formation criteria are defined. By B3LYP/aug-cc-pVDZ, B3LYP/aug-cc-pVTZ methods and the molecular statistical theory of adsorption the structural-energy parameters of conformers stable in the gas phase and the adsorbed state are determined. It is shown that for the correspondence of the experimental and calculated thermodynamic characteristics of adsorption of nonrigid molecules it is principally important to determine the exact structure of stable conformers is of The contribution of weak hydrogen bonds to the stabilization of conformer is confirmed by the non-covalent interaction method.
R. L. Davidovich1, V. B. Logvinova1, V. V. Tkachev2, G. V. Shilov2 1Institute of Chemistry, Far Eastern Branch, Russian Academy of Sciences, Vladivostok, Russia 2Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russia
Keywords: синтез, индий(III), комплексный фторид, аммоний, октаэдр, полимерная цепь, кристаллическая структура, synthesis, indium(III), complex fluoride, ammonium, octahedron, polymer chain, crystal structure
A new indium(III) fluoride complex with the ammonium cation (NH4)2[InF5] is synthesized and its crystal structure is studied. The structure of (NH4)2[InF5] is formed of cations and complex [InF5]2- anions. The In atom in the complex anion surrounded by four terminal and two bridging F atoms forms an almost regular octahedral coordination polyhedron (CN 6) with two terminal F atoms in the axial positions and two terminal and two bridging F atoms in the equatorial plane. Through bridging F atoms, the InF6 polyhedra are arranged in polymer trans- vertex-connected corrugated anion chains (InF5) directed along the c axis. The N-H⋯F hydrogen bonds organize the chains in a three-dimensional framework.
A. B. Ibragimov1, Zh. M. Ashurov2, B. S. Zakirov1 1Institute of General and Inorganic Chemistry, Academy of Sciences of the Republic of Uzbekistan, Tashkent, Uzbekistan 2Institute of Biorganic Chemistry, Academy of Sciences of the Republic of Uzbekistan, Tashkent, Uzbekistan
Keywords: п-гидроксибензойная кислота, моноэтаноламин, комплекс кадмия, РСА, молекулярная структура, p-hydroxybenzoic acid, monoethanolamine, cadmium complex, XRD, molecular structure
Single crystals of a mixed-ligand cadmium complex of the composition Cd(PHBA)2(MEA) 2 are grown from the solution of Cd(CH3OO)2, p-hydroxybenzoic acid (PHBA) and monoethanolamine (MEA) in aqueous ethanol. The crystallographic data are as follows: a = 11.6400(2) Å, b = 10.1363(1) Å, c = 16.6296(2) Å, β = 93.937(1)°, space group I2/a, V = 1957.44(5) Å3, Z = 4. In the complex molecule located on the twofold axis, ligands of both types are bidentately bound to the cadmium ion having the coordination number 8. In the crystal structure, two H bonds of the O-H⋯O type combine complex molecules into layers parallel to the ab plane.
E. A. Kovalenko1, D. V. Kochelakov1,2, D. G. Samsonenko1,2, V. P. Fedin1,2 1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: синтез, висмут, dabco, рентгеноструктурный анализ, кристаллическая структура, synthesis, bismuth, dabco, X-ray crystallographic analysis, crystal structure
Binuclear bismuth complexes [H2dabco]2[Bi2Cl10]x2H2O and (H3O)2[H2dabco]4[Bi2Br10] x [BiBr6]2x4.5H2O are obtained by heating (100 °C) acidic solutions of a mixture of bismuth chloride and bromide with dabco. The structure of the complexes is determined by single crystal X-ray diffraction.
A. V. Anyushin1,2, A. I. Smolentsev1, M. N. Sokolov1,2 1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: полиоксометаллаты, паравольфрамат Б, магний, кристаллическая структура, polyoxometalates, paratungstate B, magnesium, crystal structure
The X-ray crystal structure of (CH3NH3)4[(Mg(H2O)5)2(H6W12O42)]Br2×8H2O (1) obtained by a reaction of Li2WO4×H2O and Mg(NO3)2×6H2O in the presence of MeNH3Br is reported. Crystallographic parameters are: triclinic, space group P-1, a = 10.8280(4) Å, b = 12.4866(5) Å, c = 12.6201(5) Å, α = 108.501(1)°, β = 111.542(1)°, γ = 91.139(1)°, V = 1486.98(10) Å3, Z = 1, C4H66Br2Mg2N4O60W12, dx = 3.959 g/cm3, T = 150 K, R1 = 0.030 for 9914 Fo > 4δ(F) until 2θmax = 66.6° The structure contains tetraprotonated [H2W12O42]10- anions coordinated with {Mg(H2O)5}2+ cations as ditopic ligands via terminal oxygen atoms. The crystal structure also incorporates outer-sphere CH3NH3+ and Br- ions. The Mg2+ cations are in the octahedral environment, Mg-O(H2O) and Mg-O(W) bond lengths being 2.102(5)÷2.044(5) Å and 2.071(5) Å, respectively.
O. S. Chudin1, V. V. Verpekin1, A. D. Vasiliev2,3,4, A. I. Rubaylo1,3,4 1Institute of Chemistry and Chemical Technology, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia 2Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia 3Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia 4Siberian Federal University, Krasnoyarsk, Russia
Keywords: марганец, железо, платина, винилиденовые комплексы, гетерометаллические кластеры, рентгеноструктурный анализ, manganese, iron, platinum, vinylidene complexes, heterometallic clusters, single crystal X-ray diffraction analysis
The single crystal X-ray diffraction study of the heterometallic cluster CpMnFePt(m3-C=CHPh)(PPh3)(CO)6 is performed. The crystallographic characteristics are as follows: a = 32.356(15) Å, b = 11.754(5) Å, c = 20.114(9) Å, β = 115.707(6)°, V = 6893(5) Å3, space group C2/c, Z = 8, dcalc = 1.741 g/cm3. The cluster molecule contains a bridging phenylvinylidene ligand coordinated to a metallic core in the form of a Mn-Fe-Pt chain (the Mn-Fe and Fe-Pt bond lengths are 2.6768(14) Å and 2.6280(11) Å respectively and the Mn⋯Pt distance is 3.6425(19) Å).
A one-dimensional Cu(II) complex [Cu(BTE)2(ClO4)2] n (1) (BTE = 2,2'-bis(1H-1,2,4-triazolyl)ether) is synthesized and characterized using single crystal X-ray diffraction, IR, and elemental analysis. Single crystal X-ray diffraction analysis reveals that complex 1 is a one-dimensional chain based on the rhomboid subunit [Cu2(BTE)2] with a Cu…Cu separation of 9.0912(2) Å. There is no magnetic coupling between the CuII ions. Complex 1 displays a high photocatalytic degradation activity for methylene blue.
L.-X. Pan1, B. Zhang2, Y. Su2, Z. Ma2 1National Engineering Research Center for Non-Food Biorefinery, Guangxi Academy of Sciences, Nanning, Guangxi, P. R. China 2Guangxi University, Guangxi, P. R. China
Keywords: cryptand, crystal structure, condensation, rare earth, tris(2-aminoethyl)amine
The title compound, 1,4,13,22,27-pentaaza-6,9:17,20:29,32-tribenzo-10,16,33-trioxabicyclo [11,11,11] pentatriacontane (C33H45N5O3), is synthesized by [1+1] tripodal condensation of trialdehyde (4,4',4"-triformyl-triphenoxytriethylamine) with tris(2-aminoethyl)amine (tren) in the presence of La(NO3)3x6H2O as a template, followed by reduction with KBH4. There are six unique molecules in the unit. The molecule has a threefold symmetry axis passing through the bridgehead nitrogen atoms in the structure. As a result, only one strand of the cryptand molecule is present in the asymmetric unit. The structure presents an endo-endo conformation, with the distance between the two bridgehead nitrogen atoms of 10.030(8) Å.
Yu. I. Bolgova, T. N. Borodina, O. M. Trofimova, V. I. Smirnov
Favorsky Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, Irkutsk, Russia
Keywords: (1-силатранилметил)метакрилат, кристаллическая структура, рентгеноструктурный анализ, (1-silatranylmethyl)methacrylate, crystal structure, X-ray diffraction analysis
The XRD method is used to determine the molecular and crystal structure of 2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undec-1-ylmethyl-2-methylacrylate (H2C=C(Me)C(O)OCH2Si(OCH2CH2)3N). The crystallographic data are as follows: space group Р212121, а = 9.7659(1) Å, b = 10.017(1) Å, с = 17.915(2) Å, V = 1753.3(3) Å3, Z = 4. The coordination polyhedron of the silicon atom is a distorted trigonal bipyramid. The length of the N→Si coordination bond is 2.099 Å.
D. V. Korchagin, S. M. Aldoshin, A. V. Chernyak, S. V. Chapyshev
Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russia
Keywords: азиды, пиримидины, РСА, молекулярная и кристаллическая структура, ЯМР N, энергоемкие соединения, azides, pyrimidines, single-crystal XRD, molecular and crystal structure, N NMR
, high-energy compounds
Single-crystal X-ray diffraction combined with quantum-chemical calculations and 15N NMR spectroscopy is used to investigate the molecular and crystal structures of the high-energy 2,4,6-triazidopyrimidine and 2,4,6-triazido-5-chloropyrimidine and analyze the dependence of the structural parameters of their azido groups on the position in the pyrimidine ring.
