• Bulletin of the Korean Chemical Society
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• v.18 no.3
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• pp.296-300
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• 1997

The intracluster ion/molecule reactions within 1,1-difluoroethene homocluster have been studied by electron-impact quadrupole mass spectrometry. When CH2CF2 seeded in helium is expanded and ionized by electron impact, two different types of ion/molecule association (polymerization) reaction products, i.e., (CH2CF2)n+ (n≥l) and (CF2CH2)qX+ (X=fragment species, q≤n), are formed. The higher association products, (CH2CF2)n+ (n=3, 4), have shown stronger intensities over the lower association product, (CH2CF2)2+, in the low electron impact energy region ( < 39 eV). These stronger intensities are interpreted in terms of the stabilization of these ions due to the ring formations over the dimer ion in this energy region. The evidence of ring formation mechanism is on the basis of the intensity distribution of fragments at various electron impact energy. In another typical branched-chain growth reaction of these compounds, the F-shift reaction path is found to be more favorable energetically than the H-shift via the fragment patterns of clusters and semi-empirical calculation.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.953-958
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• 2010

A laser ablation-molecular beam/reflectron time-of-flight mass spectrometric technique was used to investigate the ion-molecule reactions that proceed within $Ti^+(CH_3COCH_3)_n$ heterocluster ions. The reactions of $Ti^+$ with $CH_3COCH_3$ clusters were found to be dominated exclusively by an oxidation reaction, which produced $TiO^+(CH_3COCH_3)_n$ clusters. These ions were attributed to the insertion of a $Ti^+$ ion into the C=O bond of the acetone molecule within the heteroclusters, followed by $C_3H_6$ elimination. The mass spectra also indicated the formation of minor sequences of heterocluster ions with the formulas $Ti^+(C_3H_4O)(CH_3COCH_3)_n$ and $TiO^+(OH)(CH_3COCH_3)_n$, which could be attributed to C-H bond insertion followed by $H_2$ elimination and to the sequential OH abstraction by the $TiO^+$ ion, respectively. Density functional theory calculations were carried out to model the structures and binding energies of both the association complexes and the relevant reaction products. The reaction pathways and energetics of the $TiO^+\;+\;CH_2CHCH_3$ product channel are presented.

• Mass Spectrometry Letters
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• v.1 no.1
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• pp.9-12
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• 2010

Trimethylboroxine (TMB) is a six-membered ring compound containing Lewis acidic boron and Lewis basic oxygen atoms that can bind halide anion and alkali metal cation, respectively. We employed Fourier transform ion cyclotron resonance spectroscopy to study the gas-phase binding of $LiBrLi^+$ and $F^-(KF)_2$ to TMB. TMB forms association complexes with both $LiBrLi^+$ and $F^-(KF)_2$ at room temperature, providing direct evidence for the ditopic binding. Interestingly, the $TMB{\cdot}F^-(KF)_2$ anion complex is formed 33 times faster than the $TMB{\cdot}Li^+BrLi$ cation complex. To gain insight into the ditopic binding of an ion pair, we examined the structures and energetics of $TMB{\cdot}Li^+$, $TMB{\cdot}F^-$, $TMB{\cdot}LiF$ (the contact ion pair), and $Li^+{\cdot}TMB{\cdot}F^-$ (the separated ion pair) using Hartree-Fock and density functional theory. Theory suggests that $F^-$ binds more strongly to TMB than $Li^+$ and the contact ion-pair binding ($TMB{\cdot}LiF$) is more stable than the separated ion-pair binding ($Li^+{\cdot}TMB{\cdot}F^-$).

• Proceedings of the Korea Technical Association of the Pulp and Paper Industry Conference
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• 1999.04a
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• pp.78-83
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• 1999

In this paper the extinction coefficients of molecule chlorine ($Cl_2$), chlorine dioxide (ClO$_2$), hypochlorous acid (HClO), chlorous acid ($HClO_2$$_2$) were determined using a PDA UV-VIS spectrophotometer. Based on these, the concentrations of $Cl_2$, $ClO_2$, and HClO in general chlorine dioxide bleaching liquor can be measured. The concentrations of $Cl_2$, $ClO_2$ and $HClO_2$ produced during the generation of methanol based chlorine dioxide generator can also be determined use the same method. The method was thought to be able to give more information in chlorine dioxide bleaching chemistry if combine its use with titration and ion chromatography.

• Journal of the Korean Chemical Society
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• v.29 no.1
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• pp.38-44
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• 1985

Photoreaction path for the monocyanochromium (Ⅲ) ion was inferred from the experimentally observed product ratio and theoretical analysis. The angular overlap model was used to analyze the d-orbital of various intermediates along a selected reaction coordinate and to determine quartet state energy level. A loss of equatorial ammine leads to pentacoordinated square pyramid with CN- ligand in an equatorial position. The SP(CNeq) intermediate undergoes a rearrangement by the N-Cr-CN bending. This process leads to a trigonal bipyramidal intermediate in which the CN- ligand is located in equatorial position. The subsequent association with a solvent molecule should probably proceed by lateral attack an one edge of the equatorial triangle. The assumption adopted above was consistent with experimental results.

• Journal of the Korean Chemical Society
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• v.39 no.3
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• pp.143-149
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• 1995

At low concentration a simplified model of organic dye-surfactant system has been used to evaluate. By applying the resultant three parameter equation to the experimental data, values for the equilibrium constants for the ion-pair formation $(K_O)$, surfactant molecule addition to aggregates $(K_S)$ and dye aggregation reactions $(K_D)$ could be calculated and changes of free energy have obtained from its values. $K_O$ and K_S$ values were larger than those expected electrostatic interaction indicatihng a hydrophobic contribution and the $K_D$ values were about 10~20 times higher than those found for association in pure aqueous solutions which can be ascribed to the screening effect of the electrostatic repulsion.

• Korean Journal of Crystallography
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• v.16 no.2
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• pp.107-127
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• 2005

Five Cu(II) compounds were obtained from different copper salts with btp ligands, and their structures were determined by X-ray crystallography. The structure of coordination polymer 2 contains btp-bridged tetranuclear Cu(II) units weakly connected by nitrate ions, and the structure of a discrete Cu(II) molecule 1 contains acetates and btp ligands. With perchlorate anions, two btp ligands bridge Cu(II) ions to form a double zigzag chain 3, while a single zigzag chain 4 is created with sulfate anions. The reaction of $Cu(NO_{3})_{2}$ containing $NH_{4}PF_{6}$ with btp ligands also produced a polymeric compound 5 containing $Cu(H_{2}O)_{2}^{2+}$ and $Cu(NO_{3})_{2}$ units alternatively bridged by btp ligands with H-bonds between copper bonded water and nitrate oxygen atoms. Five Zn(II) compounds were obtained from different zinc salts with btp ligands, and the structures of polymeric compounds (6, 7 and 8) and monomeric compounds (9 and 10) were determined by X-ray crystallography. With nitrate, chloride and bromide anions, btp ligands bridge Zn(II) ions to form polymeric compounds (6, 7 and 8), but btp ligands coordinate to a Zn(II) ion to form monomeric complexes (9 and 10) with $PF_{6}^{-}$ and perchlorate anions. Four silver salts and btp ligands produced two kinds of structures, dinuclear 20-membered rings and one-dimensional zigzag chain depending on different anions. For $ClO_{4}^{-}$ and OTf anions, weak interactions between Ag(I) and anions make dinuclear 20-membered rings construct polymeric compounds (11 and 13). For $PF_{6}^{-}$ anion, there are also weak interactions between Ag(I) and $F(PF_{6}^{-})(12)$, but they do not construct a polymeric compound. For $O_{2}CCF_{3}^{-}$ anion, btp ligands bridge Ag(I) atoms to make one-dimensional zigzag chain (14), and there are also interactions between Ag(I) and anions.

• Korean Journal of Crystallography
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• v.10 no.1
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• pp.33-38
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• 1999

The complex [Ni(L2)(H2O)]Cl·H2O (1) (L2=3,14-dimethyl-2,6,13,17-tetraazartricyclo [14,4,01.18,07.12]docosane-N-acetic acid) has been synthesized and characterized by X-ray crystallography. 1 crystallizes in the triclinic system, space group P, with a=11.274(1), b=13.851(1), c=17.159(6) , α=90.24(2), β=101.10(2), γ=92.11(1)o V=2682.5(11) 3, Z=4, R1=0.042 and wR2=0.111 for 9432 observed reflections with [I>2σ(I)]. The central nicke(II) ion is six-coordinated octahedral geometry with bonds to the four amine nitrogen atoms the carboxylic oxygen atom of the macrocyclic ligand and to the water molecule occupying a position trans to the pendant arm.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.32 no.5
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• pp.199-204
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• 2022

A new three-dimensional Gd-MOF, [Gd(p-XBP4)₄(H₂O)]·W(CN)₈; (1; p-XBP4 = N,N'-p-phenylenedimethylenbis (pyridin-4-one)) has been synthesized by slow-evaporation and its crystal structure was characterized by single-crystal X-ray diffraction (SCXRD) analysis. For each Gd^III ion, there are seven coordination sites, which are occupied by six oxygen atoms of six p-XBP4 ligands and one oxygen atom from the water molecule. The [W(CN)₈]^3- anion exists for charge balance with cationic framework. The Gd^II ions are interconnected by the p-XBP4 ligand to form the three-dimensional structure. Considering the magnetic property of lanthanide ions, magnetic studies of Gd-MOF were investigated by direct-current (DC) magnetic susceptibilities measurements.

• Korean Journal of Crystallography
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• v.6 no.2
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• pp.118-124
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• 1995

The crystal structure of an iodine sorption complex of vacumm-dehydrated Ag+ and Ca2+ exchanged zeolite A(a=12.174(3)Å) has been determined at 21℃ by single-crystal X-ray diffraction techniques in the cubic space group Pm3m. The crystal was prepared by flow method for three days using exchange solution in solution in which mole ratio of AgNO3 and Ca(NO3)2 was 1:150 with total concentration of 0.05 M. The complex was prepared by dehydration at 360℃ and 2×10-6 Torr for 2 days, followed by exposure to about 14.3 Torr of iodine vaporat 80℃ for 24 hours. Full-matrix least-squares refinement converged to the final error indices of R1=0.082, R2=0.068 using 122 reflections for which I > 3σ(I). Two Ag+ ions, 1.1 Ag+ ions, and 4.45 Ca2+ ions per unit cell are located on three different three-fold axes associated with 6-ring oxygens. Two Ag+ ions per unit cell are in the large cavity, 1.399(4)Å from the (111) plane of three oxygens. Another 1.1 Ag+ ions are found at opposite sites. Six iodine molecules are sorbed per unit cell. Each I2 molecule approaches a framework oxide ion axially (O-I=3.43(2)Å, I-I=2.92Å, I-I-O;166.1(3)°), by a charge transfer complex interaction. Two Ag+ ions make a close approach to the iodine molecules (Ag-I ; 2.73(2)Å).