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1.
M. V. Kirov 《Journal of Structural Chemistry》1994,35(1):57-63
The behavior of 12- and 14-molecule water microclusters with ST2 potential in the range of 50–325 K is studied by the molecular
dynamics method. Structure and phase transitions, including evaporation of molecules from the clusters and transition through
the percolation threshold via hydrogen bonds, were found. Topological, temporal, and energy characteristics of the bond network
are analyzed based on the dynamic criterion of hydrogen bonding.
Institute of Thermal Physics, Ural Branch, Russian Academy of Sciences. Translated fromZhurmal Strukturnoi Khimii, Vol. 35, No. 1, pp. 64–70, January–February, 1994.
Translated by L. Chernomorskaya 相似文献
2.
M. V. Kirov 《Journal of Structural Chemistry》1996,37(1):92-98
A matrix method for conformational optimization of quasi-one-dimensional molecular structures is suggested. The method is
used to determine cyclic and polyhedral configurations of water clusters with the maximal number of stable trans-conformations
of molecular pairs forming hydrogen bonds.
Institute of Earth Cryosphere, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 1, pp. 107–115, January–February, 1996
Translated by L. Smolina 相似文献
3.
Yu. G. Bushuev 《Russian Chemical Bulletin》1997,46(5):888-891
Networks of the hydrogen bonds and those consisting of lines connecting nearby molecules were constructed using configurations
of water molecules obtained by the Monte-Carlo method. The concentrations of closed cycles of hydrogen bonds were established
to be determined only by the probability of hydrogen bond formation. Characteristics of a model ideal water network were determined.
Topological properties of the Polk model and those of the network of nearest neighbors substantially differ from the properties
of the ideal network. The totality of the hydrogen bonds in pure water was proposed to be considered as a hierarchical system.
Three topologically different structures of water associates were determined.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 928–931, May, 1997. 相似文献
4.
Lipkowski J. Simonov Yu. A. Lyuboradskii R. Bourosh P. N. Popkov Yu. A. 《Journal of Structural Chemistry》1999,40(5):806-813
Inclusion compounds of solvate water molecules in a crystal matrix are investigated by X-ray diffraction analysis of a macrocyclic
polyamine decaazatricyclo[28.2.2.213.16]tetratriacontane nanohydrate (I). When included in a crystal, water molecules are bonded by water-water (O-H...O) and water—macrocycle
(0-H...N and N-H...O) hydrogen bonds, forming a linear cluster.
Translated fromZhurnal Strukturnoi Khimii, Vol. 40, No. 5, pp. 993–1001, September–October, 1999. 相似文献
5.
E. L. Krasnykh 《Journal of Structural Chemistry》2009,50(3):556-560
The vaporization enthalpy of monohydric alcohols with different structures under normal conditions is calculated using a modified
Randič method with an error comparable to the experimental one. The energy of hydrogen bonds in alcohols is determined and
shown to be constant and independent on the alcohol structure.
Original Russian Text Copyright ? 2009 by E. L. Krasnykh
__________
Translated from Zhurnal Strukturnoi Khimii, Vol. 50, No. 3, pp. 577–581, May–June, 2009. 相似文献
6.
Peculiarities of the formation of the structure of aqueous LiCl solution (at a salt: water molar ratio of 1:5.3) in the temperature
range 298-138 K were studied by the method of integral equations. Analysis of the results obtained suggests that transition
of the system into the supercooled and glassy state is accompanied by an increase in the tetrahedral ordering of solvent molecules
and a decrease in the number of interactions between the water molecules in unbound solvent. Lowering the temperature leads
to an increase in the degree of structurization of water molecules surrounding the cation. Preferable formation of hydrogen
bonds with the anion under extreme conditions was established. The glassy state of the solution is characterized by the absence
of direct anion-cation correlations and increased (compared to standard conditions) probability of the formation of ion-water
chains.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1881–1886, October, 1999. 相似文献
7.
Oleg V. Shishkin Irina S. Konovalova Leonid Gorb Jerzy Leszczynski 《Structural chemistry》2009,20(1):37-41
Investigation of characteristics of hydrogen bonding between pyridine and water by MP2/aug-cc-pvdz method reveals that these
two molecules may form three types of hydrogen bonds depending on nature of proton withdrawal site of pyridine. Change of
orientation of water with respect to plane of aromatic ring leads to transformation of the O–H···N bond to O–H···π bond via
wide region of the potential energy surface where both lone pair of the nitrogen atom and π-system make significant contribution
into hydrogen bonding. Hydrogen bond in this intermediate region may be considered as mixed O–H···N/O–H···π bond representing
new type of H bonds. 相似文献
8.
The ionic field effect on metal-olefin π-binding is considered for 24 Cu(I) compounds based on X-ray diffraction data. Structural
features due to Cu…(C=C)−H…An and N−H…An bridges in cationic and zwitterionic π-complexes, respectively, are discussed. Parity
of metal-olefin and hydrogen bonds in formation of these structures is shown.
I. Franko Lvov State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 5, pp. 109–119, September–October, 1994.
Translated by A. Arbuznikov 相似文献
9.
Solvation properties of aliphatic alcohol–water and fluorinated alcohol–water solutions were probed by amide molecules as
solutes using infrared (IR) and 1H and 13C NMR techniques. These include four alcohols: ethanol (EtOH), 2-propanol (2-PrOH), 2,2,2-trifluoroethanol (TFE), and 1,1,1,3,3,3-hexafluoro-2-propanol
(HFIP) and three amides: N-methylformamide (NMF), N-methylacetamide (NMA) and N-methylpropionamide (NMP). The hydrogen bonds of the amide carbonyl oxygen with water are gradually weakened as the alcohol
content increases. This decreases in the order of HFIP > TFE ≈ 2-PrOH > EtOH. In TFE– and HFIP–water solutions, the hydrogen
bond between the amide amino hydrogen and water is also gradually broken with increasing x
A. This trend is more notable in the order of NMP > NMA > NMF. The hydrophobic moieties of the amide methyl and ethyl groups
are solvated by the fluoroalkyl groups of fluorinated alcohols due to the hydrophobic interaction among them. Thus, the steric
hindrance generated by the solvated alkyl group of amides promotes the breaking of the hydrogen bonds between amide and water. 相似文献
10.
A. A. Stolov E. A. Vinokurova D. I. Kamalova T. S. Kozyreva S. A. Petrova A. B. Remizov 《Journal of Structural Chemistry》1998,39(3):388-392
The solvent and polymer matrix effects on the conformation equilibrium in 1,1,2,2-tetrabromoethane (TBE) are investigated
by IR spectroscopy. The free energy differences (ΔG0) of TBE conformations correlate with the dielectric permittivity function of the medium. A pronounced solvent effect on the
absolute integrated intensities of the IR bands arising from the C-H stretching vibrations indicates H-bonding between the
C-H groups of TBE and the solvent. The enthalpies of specific interactions due to hydrogen bonding were estimated using the
intensity rule (1–3 kcal/mole). The absence of correlations between ΔG0 and the solvent basicity parameter leads us to conclude that the trans- and gosh-conformers of TBE form nearly equally strong
hydrogen bonds.
Kazan State University. Kazan State Technological University. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 3, pp. 478–483, May–June, 1998.
This work was supported by RFFR grant No. 96-03-32171a. 相似文献
11.
E. S. Shubina N. V. Belkova E. V. Bakhmutova L. N. Saitkulova A. V. Ionidis L. M. Epstein 《Russian Chemical Bulletin》1998,47(5):817-822
The results of experimental and theoretical studies of intermolecular MH...HX and BH...HX hydrogen bonds with the hydride
hydrogen atom acting as a proton accepting site are analyzed. Spectral (IR and NMR) criteria for their formation are presented.
The spectral, structural, and thermodynamic characteristics of these unusual hydrogen bonds obey the regularities found for
classical hydrogen bonds. It was shown that the MH...HX bonds participate in the proton transfer with the formation of nonclassical
cationic hydrides and the |M(η2-H2|+ hydrogen bonds are formed in low-polarity media. Problems arising in this new line of investigations are discussed.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 846–851, May, 1998. 相似文献
12.
O. V. Tishchenko E. S. Kryachko V. I. Staninets 《Theoretical and Experimental Chemistry》1999,35(6):309-314
A quantum-chemical investigation of the mechanism of H atom transfer in the phenol(NH2) complex was undertaken by the unrestricted Hartree-Fock and CASSCF(7e/7o) methods in the 6-31G(d) basis set. Low-lying structures
representing two types of hydrogen bonds (classical and so-called πH bonds) were found. On the basic potential energy surface
the transfer of H is realized through the conformational maximum of the isomer with a OH...N hydrogen bond and includes three
stages, i.e., approach of the N and O atoms, the actual transfer of H, and relaxation of the O...HN hydrogen bond.
Translated from Teoreticheskaya i éksperimental'naya Khimiya, Vol, 35, No. 6, pp 331–337, November–December, 1999. 相似文献
13.
Intermolecular hydrogen bonds in the systems based on cellulose nitrate and a number of low-molecular solvents were studied
by IR spectroscopy. The majority of the systems under study are characterized only by redistribution of intensities of the
spectral bands corresponding to the pure polymer accompanied by their minor shift. In this case, acceptors of cellulose nitrate
become sterically accessible for the redistribution of hydrogen bonds, and only an insignificant portion of them forms hydrogen
bonds with a solvent. New spectral bands in the IR spectra were observed only for solutions containing diethyldiphenyl carbamide,
suggesting the formation of a molecular complex.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 484–487, March, 1999. 相似文献
14.
V. V. Olijnik 《Journal of Structural Chemistry》1998,39(1):80-87
Structural effects: disordering, twinning, polymorphism, and morphotropism due to substitution of halide atoms are considered
using the results of X-ray diffraction analysis of 18 olefinic π-complexes of Cu(I). These effects are associated with the
heterodesmic character of compounds, in particular, with weak interactions such as lengthened coordination bonds and hydrogen
contacts.
Ukrainian State Wood Technology Institute. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 1, pp. 98–107, January–February, 1998. 相似文献
15.
N. V. Goncharova E. A. Nikitina V. D. Khavryuchenko E. F. Sheka 《Journal of Structural Chemistry》1996,37(1):24-40
In order to study the silicon nitride surface it is interesting to consider hydrogen-bonded complexes with hydroxyl and amine
key groups (OH...O, OH...N, NH...O, and NH...N). To investigate the behavior of the above bonds, we considered the water,
ammonia, and hydroxylamine dimers and the binary hydroxylamine complexes with water and ammonia. The results of this work
are compared with the data obtained by an ab initio method.
Russian University of Peoples' Frienfship. Translated fromZhurnal Strukturnoi Khimii Vol. 37, No. 1, pp. 29–47, January–February, 1996.
Translated by I. Izvekova 相似文献
16.
R. G. Zhbankov V. M. Andrianov H. Ratajczak M. Marchewka 《Journal of Structural Chemistry》1995,36(3):392-403
The IR and Raman spectra of D-glucose and D-galactose α-anomers are compared with the corresponding spectra of the related
polyatomic alcohols glucitol and galactitol. Experimental data on the frequencies and modes of normal vibrations and on the
contributions of normal vibrations involving particular skeletal CiOi and CiC(i+1) bonds to the potential energy distribution
(PED) are compared with the results of theoretical calculations. The α-anomers of D-glucose and D-galactose with different
configurations of the C4C4 and C4H4 bonds are characterized by substantially different sets of frequencies with prevailing
contributions to PED from the CiOi and CiC(i+1) bonds. The similar bonds of glucitol and galactitol are also characterized
by specific frequency sets. Particular CiOi and CiC(i+1) bonds have different numbers of “localized” frequencies.
B. I. Stepanov Institute of Physics, Belarus Academy of Sciences. V. Tshebyatovski Institute of Low Temperatures and Structural
Studies, Polish Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 3, pp. 431–442, May–June, 1995.
Translated by I. Izvekova 相似文献
17.
Thermal decomposition of ammonium dinitramide and mechanism of anomalous decay of dinitramide salts 总被引:1,自引:0,他引:1
A. N. Pavlov V. N. Grebennikov L. D. Nazina G. M. Nazin G. B. Manelis 《Russian Chemical Bulletin》1999,48(1):50-54
Thermal decomposition of ammonium dinitramide proceedsvia homolytic rupture of the N−NO2 bond and partially by the proton transfer reaction. The monomolecular decay of the anion to N2O and NO3
− in the solid state at 60 °C occurs with higher rates than those in the melt. This is related to a change in the reactivity
of the anion due to the violation of its symmetry on going to the solid state. The absence of hydrogen bonds between the anion
and cations or water molecules is an additional condition for the fast decay.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 50–54, January, 1999. 相似文献
18.
Oleg S. Sukhanov Oleg V. Shishkin Leonid Gorb Jerzy Leszczynski 《Structural chemistry》2008,19(1):171-180
Abstract Molecular structure of complexes of guanine with 12, 13, 16, and 17 water molecules were calculated using B3LYP/6-311G(d,p)
level of theory. Interaction with water results in some deformation of geometrical parameters of guanine, which can be described
as contribution of zwitter-ionic resonant form into the structure of DNA base. Saturation of water binding sites within guanine
creates possibilities for the formation of the N···H–O hydrogen bond where the nitrogen atom of amino group acts as proton
acceptor. The NBO analysis of guanine–water interactions reveals that hydrogen bonds involving the N(3) and N(7) atoms of
guanine represent a case of mixed N···H–O/π···H–O hydrogen bonds where contribution of π-system into total energy of interaction
varies from 3% to 41%. This contribution significantly depends on orientation of the hydrogen atom of water molecule with
respect to plane of purine bicycle and influence of neighboring water molecules.
Graphical Abstract
相似文献
19.
S. V. Goryainov 《Journal of Structural Chemistry》1996,37(1):58-64
This paper reports on the results of temperature studies (20–880°C) of the IR absorption spectra of dioptase crystals in the
range 50–4000 cm−1. During the dehydration of dioptase the state of water changes as follows: (1) initial state, (2) intermediate state with
damped external vibrations of H2O, (3) isolated water molecules with new hydrogen bonds, (4) formation of hydroxyls. The bands of the external virations of
H2O (1) vanish in state (2) because of the formation of vacancies in the six-membered water rings. The frequencies of the translation
vibrations of 6H2O in initial dioptase are close to those in liquid water: 169–170 and 277–290 cm−1. A factor-group analysis of the dioptase vibrations in the space group C
3i
2
is performed. All IR active vibrations 23Au+23Eu are described. The thirty five bands observed in the IR spectra are assigned. The dehydration-induced deformations of the
silicate rings are determined from the shifts of the vibrational bands of Si6O18.
Institute of Mineralogy and Petrography, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 1, pp. 68–74, January–February, 1996.
Translated by I. Izvekova 相似文献
20.
M. V. Kirov 《Journal of Structural Chemistry》1996,37(1):84-91
A topological model of polyhedral water clusters that takes into account the conformational type of hydrogen bond is suggested.
The polyhedral structures are classified according to the number of transand cis-conformations. The structural features of
clusters with the maximal number of more stable trans-conformations are studied.
Institute of Earth Cryosphere, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 1, pp. 98–106, January–February, 1996
Translated by L. Smolina 相似文献