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Zhao, Pu Su,Zhao, Zhan Ru,Jian, Fang Fang,Lu, Lu De Korean Chemical Society 2003 대한화학회지 Vol.47 No.6
$[n-Bu_4N]_2[Mo_6O_{19}]$(TBAM)의 결정구조는 X-ray 분석기로 결정되었다. 그 결정은 monoclinic 계이며 ${\alpha}$=16.314(5), b=17.288(5), c=17.776(4) ${\AA}$, ${\beta}$=101.47(3) 그리고 z=4의 결정파라미터를 갖는 sapce group 이 C2/c인 결정이다 $[Mo_6O{19}]^{2-}$ 음이온에서, Mo 원자는 팔면체의 여섯 개 모서리를 차지하며 각 Mo 원자는 여석개의 산소원자에 배위되어 찌그러진 팔면체 배위 기하학을 지닌다. Mo-Ot(말단기), Mo-Ob(연결된), 그리고Mo-Oc(중앙)의 평균거리는 각각 1.680 ${\AA}$, 1.931 ${\AA}$ 및 2.325 ${\AA}$ 이다. $[n-Bu_4N]^+$ 양이온에서 N원자는 약간 찌그러진 사면체 모형을 갖는다. 격자안에서 폭 넓은 C-H ${\cdots}$ O 수소결합이 있으며, 그것에 의하여 분자들을 연결하고 결정구조를 안정화 한다. 열분석에 의하여 제목의 열적분핸ㄴ 두개의 전이가 일어나며 356.0와 803.5 $^{\circ}$에서 각각 무게를 잃는다. 그리고 분해된 생성물은 $Mo_2O_2$로 추정된다. 따라서, 제목의 화합물은 높은 열적 안정성을 갖는다. The crystal structure of $[n-Bu_4N]_2[Mo_6O_{19}]$(TBAM) (n-Bu4N=tetrabutylammonium) has been determined by X-ray crystallography. It crystallizes in the monoclinic system, space group C2/c, with lattice parameters ${\alpha}$=16.314(5), b=17.288(5), c=17.776(4)${\AA}$ ${\beta}$=101.47(3), and Z=4. In $[Mo_6O{19}]^{2-}$ anion, Mo atoms occupy six vertices of octahedron and each Mo atom is coordinated by six oxygen atoms to adopt distorted octahedral coordination geometry. The average bond distance of Mo-Ot (terminal), Mo-Ob (bridged) and Mo-Oc (central) are 1.680 ${\AA}$, 1.931 ${\AA}$ and 2.325 ${\AA}$ respectively. In $[n-Bu_4N]^+$ cation, the N atom possesses a slightly distorted tetrahedral geometry. There are some potential extensive C-H ${\cdots}$ O hydrogen bonds in the lattice, by which connecte molecules and stabilize the crystal structure. Thermogravimetric analysis suggests that thermal decomposition of the title compound includes two transitions and it loses weight at 356.0 and 803.5 $^{\circ}$, respectively, and the residue presumable be $Mo_2O_2$. Accordingly, the title compound has high thermal stability.
Pu Su Zhao,Yu Feng Li,Huan Mei Guo,Fang Fang Jian*,Xian Wang 대한화학회 2007 Bulletin of the Korean Chemical Society Vol.28 No.9
1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Density functional calculations show that B3LYP/6-311G** method can reproduce the structural parameters. The electronic absorption spectra have been predicted based on the optimized structure by using 6-311G** and 6-311++G** basis sets and compared with the experimental values. The results indicate that TD-DFT method can only predict the electronic absorption spectra of the system studied here approximately. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between , , and temperature.
Quantum Chemical Studies on Nicotinato Lead(II) Complex [Pb(II)(C5H4NCOO)2]
Pu Su Zhao*,Rong Qing Li,Jie Song,Meng Ping Guo 대한화학회 2008 Bulletin of the Korean Chemical Society Vol.29 No.3
The title compound of nicotinato lead(II) complex [Pb(C5H4NCOO)2] has been optimized at B3LYP/LANL2DZ and HF/LANL2DZ levels of theory. The calculated results show that the lead(II) ion adopts 2-coordinate geometry, which is the same as its crystal structure and different from the 4-coordinate geometry of isonicotinato lead(II) complex. Atomic charge distributions indicate that during forming the title compound, each nicotinic acid ion transfers their negative charges to central lead(II) ion. The electronic spectra calculated by B3LYP/LANL2DZ level show that there exist two absorption bands, which have some red shifts compared with those of isonicotinato lead(II) complex and the electronic transitions are mainly derived from intraligand π-π* transition and ligand-to-metal charge transfer (LMCT) transition. CIS-HF method is not suitable for the system studied here. The thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between the properties and temperature have also been obtained. The second order optical nonlinearity was calculated, and the molecular hyperpolarizability was 1.147754 ´ 10^30 esu.
Pu Su Zhao,Zhi Yan Guo,Jing Sui,Jing Wang,Fang Fang Jian 대한화학회 2011 Bulletin of the Korean Chemical Society Vol.32 No.1
A dinuclear copper(II) complex of [Cu_2(aceace)4(dipyph)] [aceace = acetylacetone, dipyph = 1,4-di(4-pyridylethene-2-yl-)benzene] has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. It crystallizes in the monoclinic system, space group P21/c, with lattice parameters a = 7.9584(16) Å, b =18.594(4) Å, c = 15.063(4) Å, β = 120.97(2)^o and Mr = 807.85 (C_40H_44Cu_2N_2O_8), Z = 2. Each of the Cu^2+ ion adopts a square pyramid geometry and coordinates with four oxygen atoms from two aceace ligands and one nitrogen atom from dipyph bidentate ligand. Magnetic measurement shows that the Weiss constant and Curie constant for the title compound are ‒0.22 K and 0.1154 emu·K/mol, respectively. Thermal stability data indicate that the title complex undergoes two steps decomposition and the residue is Cu_2O_4. In the potential range of ‒1.5 ~ 0.8 V, the title complex represents an irreversible electrochemical process.
Zhao, Pu Su,Guo, Zhi Yan,Sui, Jing,Wang, Jing,Jian, Fang Fang Korean Chemical Society 2011 Bulletin of the Korean Chemical Society Vol.32 No.1
A dinuclear copper(II) complex of [$Cu_2(aceace)_4$(dipyph)] [aceace = acetylacetone, dipyph = 1,4-di(4-pyridylethene-2-yl-)benzene] has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. It crystallizes in the monoclinic system, space group P21/c, with lattice parameters a = 7.9584(16) $\AA$, b = 18.594(4) $\AA$, c = 15.063(4) $\AA$ $\beta=120.97(2)^o$ and $M_r$ = 807.85 ($C_{40}H_{44}Cu_2N_2O_8$), Z = 2. Each of the $Cu^{2+}$ ion adopts a square pyramid geometry and coordinates with four oxygen atoms from two aceace ligands and one nitrogen atom from dipyph bidentate ligand. Magnetic measurement shows that the Weiss constant and Curie constant for the title compound are -0.22 K and 0.1154 emu K/mol, respectively. Thermal stability data indicate that the title complex undergoes two steps decomposition and the residue is $Cu_2O_4$. In the potential range of -1.5 ~ 0.8 V, the title complex represents an irreversible electrochemical process.
Pu Su Zhao,Xiu Mei Gao,Feng Xia Zhu,Xin Ming Hu,Lili Zhang 대한화학회 2018 Bulletin of the Korean Chemical Society Vol.39 No.3
Hierarchical layer-by-layer quadrangle CeO2 was prepared through ultrasonic-assisted solution-phase synthesis strategy using cerium oxalate as the precursor. The as-prepared mesoporous CeO2 displayed a surface area of 98.7 m2 g−1 and pore diameters of 2.0–10.0 nm. The high-resolution TEM image revealed that the layer structures of the CeO2 were made of numerous nanocrystal particles with the crystallite size of about 13–15 nm. High energy and cavitation of ultrasonic wave assists cerium oxalate precursor in building the layer-by-layer quadrangle staking. UV–vis absorption spectrum showed that the direct allowed transition bandgap energy for the as-prepared CeO2 was 2.91 eV. Moreover, the CeO2 exhibited good photocatalytic property for degrading Rhodamine B solution under UV radiation.