Acta Physico-Chimica Sinica

Table of Contents

Cover and Table of Contents for Vol.28 No. 12
2012, 28 (12): 0-0

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

Ultrafast Internal Conversion Dynamics of Benzyl Chloride by Femtosecond Time-Resolved Photoelectron Imaging
DING Zhong-Hua, QIU Xue-Jun, XU Yan-Qi, WANG Yan-Mei, ZHANG Bing
The ultrafast internal conversion of benzyl chloride (BzCl) was studied with femtosecond time-resolved photoelectron ima...
2012, 28 (12): 2761-2766 DOI: 10.3866/PKU.WHXB201210124

Reaction of p-Chloronitrobenzene Adsorbed on Silver Nanoparticles
LUO Wen-Li, SU Ya-Qiong, TIAN Xiang-Dong, ZHAO Liu-Bin, WU De-Yin, TIAN Zhong-Qun
Surface-enhanced Raman spectroscopy (SERS) on silver nanoparticles is highly sensitive because of surface plasmon resona...
2012, 28 (12): 2767-2773 DOI: 10.3866/PKU.WHXB201209052

Synthesis and Spectral Properties of Salen-Porphyrin Type Homo- and Hetero-Binuclear Complexes with π-Conjugate Configuration
WANG Guan-Yao, YAN Wei-Wei, ZHANG Xiao-Hong, RUAN Wen-Juan, ZHU Zhi-Ang
Two new types of Salen-porphyrin ligand and metal complexes with π-conjugate configurations were synthesized. The mon...
2012, 28 (12): 2774-2782 DOI: 10.3866/PKU.WHXB201209261

Structures, Thermodecomposition Kinetics and Luminescence Properties of Three Lanthanide-Based Supramolecular Compounds with 1H-Benzimidazole-2-carboxylic Acid
DUAN Lin-Qiang, QIAO Cheng-Fang, WEI Qing, XIA Zheng-Qiang, CHEN San-Ping, ZHANG Guo-Chun, ZHOU Chun-Sheng, GAO Sheng-Li
Three lanthanide-based supramolecular compounds, [Ln(HBIC)3]n [Ln=Sm (1), Ho (2), Yb (3); H2BIC=1H-benzimidazole-2-carbo...
2012, 28 (12): 2783-2789 DOI: 10.3866/PKU.WHXB201210122

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Prediction of the Thermal Conductivity of Organic Compounds Using Heuristic and Support Vector Machine Methods
SHI Jing-Jie, CHEN Li-Ping, CHEN Wang-Hua, SHI Ning, YANG Hui, XU Wei
To build the quantitative structure-property relationship (QSPR) between the molecular structures and the thermal conduc...
2012, 28 (12): 2790-2796 DOI: 10.3866/PKU.WHXB201209273

Theoretical Simulation on the Chromatographic System Based on the Random Diffusion of the Separating Particles
GUO Yan, FU Ying-Qiang, SUN Yin-Lu, CHEN Tian-Nan, ZHAO Jian-Wei
In order to dynamically track the trajectory of diffusing molecules in a chromatography system, and to thoroughly unders...
2012, 28 (12): 2797-2802 DOI: 10.3866/PKU.WHXB201209141

Semiclassical Dynamics Simulation and CASSCF Calculation for 5-Methyl Cytosine and Cytosine
YUAN Shuai, MA Jing, ZHANG Wen-Ying, SHU Kun-Xian, DOU Yu-Sheng
We performed a semiclassical dynamics simulation study of the photophysical deactivation of 5m-cytosine (5m-Cyt) and cyt...
2012, 28 (12): 2803-2808 DOI: 10.3866/PKU.WHXB201209284

Effect of Substituents on Hydrogen Bond Strength in Hydrogen-Bonded N-methylacetamide and Uracil Complexes
LIU Dong-Jia, WANG Chang-Sheng
Theoretical calculations on a series of N－H…O＝C hydrogen-bonded complexes containing 1-methyluracil and N-methyla...
2012, 28 (12): 2809-2816 DOI: 10.3866/PKU.WHXB201209263

Properties and Weak Directionality of the π-Lithium Bond in C₂H_4-nF_n···LiH (n =0, 1, 2) Dimers
WANG Shu-Jian, LI Ying, WU Di
Using the second-order Møller-Plesset perturbation method, the structures and π-lithium bonding properties of ...
2012, 28 (12): 2817-2823 DOI: 10.3866/PKU.WHXB201208291

Accurate Calculation of the Reaction Barriers and Rate Constants of the Pyrolysis of Alkyl Radicals in the β Position Using the Isodesmic Reaction Method
WANG Bi-Yao, TAN Ning-Xin, YAO Qian, LI Ze-Rong, LI Xiang-Yuan
The isodesmic reaction method is proposed for the accurate calculation of the reaction barriers and rate constants for a...
2012, 28 (12): 2824-2830 DOI: 10.3866/PKU.WHXB201209053

1,2- and 1,4-Addition Reactions between Silabenzenes and HX (X=F, OH, NH₂)
WANG Yan, ZENG Xiao-Lan
Density functional theory calculations at the B3LYP/6-311 ++ G(d,p) level were performed to study the reaction mechanism...
2012, 28 (12): 2831-2838 DOI: 10.3866/PKU.WHXB201208134

Nonlinear Optical Properties of a Series of 6,12-Diethynylindeno[1,2-b]fluorene Derivatives
SONG Hong-Juan, ZHANG Meng-Ying, SUN Xiu-Xin, SUN Shi-Ling QIU Yong-Qing
The polarizabilities (αs) and second hyperpolarizabilities (γs) of a series of 6,12-diethynylindeno[1,2-b]fl...
2012, 28 (12): 2839-2844 DOI: 10.3866/PKU.WHXB201209283

Defects Energetics, Electronic Structure and Optical Properties of Cu-Doping and Zn Vacancy Impurities in ZnSe
GUO Lei, HU Ge, ZHENG Sheng-Tao
Based on first-principles within the density functional theory, the geometric structures of perfect zinc blend ZnSe, tha...
2012, 28 (12): 2845-2851 DOI: 10.3866/PKU.WHXB20121083

ELECTROCHEMISTRY AND NEW ENERGY

Quasi-Solid State Dye-Sensitized Solar Cells Based on the Novel Crosslinked Polymer Electrolyte
LIANG Gui-Jie, ZHONG Zhi-Cheng, XU Jie, ZHANG Zeng-Chang, CHEN Mei-Hua, LI Zai-Fang, HE Ping, HOU Qiu-Fei
A quasi-solid-state three-dimensionally crosslinked poly(citric acid-ethylene glycol) (PCE)/ LiI/I2 polymer electrolyte ...
2012, 28 (12): 2852-2860 DOI: 10.3866/PKU.WHXB201210091

Photoelectrochemical Properties of CdS/ZnO Shell-Core Nanorod Arrays Modified with P3HT
SUN Bao, HAO Yan-Zhong, GUO Fen, LI Ying-Pin, LUO Chong, PEI Juan, SHEN Shi-Gang
Highly ordered ZnO nanorod arrays were prepared on an indium-tin oxide (ITO) glass substrate using an electrochemical me...
2012, 28 (12): 2861-2866 DOI: 10.3866/PKU.WHXB201209051

Direct Electrochemistry and Immobilization of Glucose Oxidase on Nano-Carbon Aerogels
YU Zhi-Hui, SU Ting-Ting, REN Cui-Hua, LI Fan, XIA Ding-Guo, CHENG Shui-Yuan
Nano-carbon aerogels (CA) were prepared by the reaction between resorcinol and formaldehyde in alkaline conditions. The ...
2012, 28 (12): 2867-2873 DOI: 10.3866/PKU.WHXB201209201

Magnetic and Electrochemical Properties of NiCo₂O₄ Microbelts Fabricated by Electrospinning
ZHU Fu-Liang, ZHAO Jing-Xin, CHENG Yong-Liang, LI Hai-Bao, YAN Xing-Bin
Cobaltate nickel (NiCo2O4) microbelts were fabricated by direct calcination of electrospun precursor samples with an app...
2012, 28 (12): 2874-2878 DOI: 10.3866/PKU.WHXB201209063

Synthesis and Characteristics of Pt/graphene by Co-Reduction Method for Oxygen Reduction Reactions
WANG Wan-Li, MA Zi-Feng
40% (w) Pt/graphene composites were prepared by sodium borohydride chemical coreduction, and were subsequently used as a...
2012, 28 (12): 2879-2884 DOI: 10.3866/PKU.WHXB201209252

Optimizing the Hydrothermal Synthesis of Micro-Sized Olivine LiFePO₄
SUN Xiao-Fei, XU You-Long, LIU Yang-Hao, LI Lu
The low tap density of LiFePO4 is hindering the energy and power density of lithium-ion batteries in portable electronic...
2012, 28 (12): 2885-2892 DOI: 10.3866/PKU.WHXB201209271

Ionic Conduction in Sn_0.9Mg_0.1P₂O₇ at Intermediate Temperatures
WANG Hong-Tao, SUN Lin, CHEN Ji-Tang, LUO Chun-Hua
Sn0.9Mg0.1P2O7 was synthesized in a solid state reaction and characterized by X-ray diffraction (XRD) and scanning elect...
2012, 28 (12): 2893-2897 DOI: 10.3866/PKU.WHXB201210101

P123-Assisted Rheological Phase Reaction Synthesis and Electrochemical Performance of Li₃V₂(PO₄)₃/C Cathode
YUAN Zhi-Hong, MA Jun, CHEN Xing, LIU Kai-Yu
A monoclinic Li3V2(PO4)3/C cathode has been synthesized for use in lithium ion battery applications via a P123-assisted ...
2012, 28 (12): 2898-2904 DOI: 10.3866/PKU.WHXB201209253

CATALYSIS AND SURFACE SCIENCE

A Sorbent Concentration-Dependent Langmuir Isotherm
ZHAO Ling-Xi, SONG Shu-E, DU Na, HOU Wan-Guo
Batch adsorption experiments of Pb(II) and Cu(II) on kaolinite as a function of kaolinite concentration were conducted. ...
2012, 28 (12): 2905-2910 DOI: 10.3866/PKU.WHXB201209251

Polymerizable Complex Synthesis of Protonated Form of Layered Perovskite K_0.5La_0.5Bi₂Ta₂O₉ for Water Splitting into Hydrogen
CHEN Wei, GAO Han-Yang, YANG Yu, LIN Pei-Bin, YUAN Jian, SHANGGUAN Wen-Feng, SU Jia-Chun, SUN Yang-Zhou
The protonated layered perovskite oxide H1.9K0.3La0.5Bi0.1Ta2O7 (HKLBT) was prepared from K0.5La0.5Bi2Ta2O9 (KLBT) by H ...
2012, 28 (12): 2911-2916 DOI: 10.3866/PKU.WHXB201208011

Enhanced Visible Light Activity of BiVO₄ by Treating in HCl Aqueous Solution and Its Mechanism
LONG Ming-Ce, WAN Lei, ZENG Ceng, LIU Yi-Yi, CHEN Yuan-Yuan
Enhanced photocatalytic activity of BiVO4 has been achieved by immersing in HCl aqueous solution. After treated for 6 h ...
2012, 28 (12): 2917-2923 DOI: 10.3866/PKU.WHXB201209032

Ni₂P Catalysts Supported on TiO₂-Pillared Sepiolite for Thiophene Hydrodesulfurization
LIAO Hui, XU Xiang-Lan, CHEN Wei-Qing, SHI Qiu-Jie, LIU Wen-Ming, WANG Xiang
Samples containing a nickel phosphide precursor were synthesized by the impregnation method using TiO2-pillared sepiolit...
2012, 28 (12): 2924-2930 DOI: 10.3866/PKU.WHXB201209281

Behavior of Bubbles on Electrodes with Hierarchical Microporous Structures and Different Wettability
LIU Meng, GUO Xiang-Fei, WANG Jing-Ming, JIANG Lei
We have prepared copper electrodes by the hierarchical micropore hydrogen template method. By changing the plating curre...
2012, 28 (12): 2931-2938 DOI: 10.3866/PKU.WHXB201209262

Effects of Surface Charge and Electric Field on the Interfacial Thermal Resistance at Liquid/Solid Interfaces
GE Song, CHEN Min
Effects of electric field and surface charge on the interfacial thermal resistance between water and solid are discussed...
2012, 28 (12): 2939-2943 DOI: 10.3866/PKU.WHXB201209042

PHOTOCHEMISTRY AND RADIATION CHEMISTRY

Synthesis and Characterization of New 1,3,5-Triazine-Based Compounds Exhibiting Aggregation-Induced Emission and Mechanochromism
OUYANG Mi, YU Chun-Hui, ZHANG Yu-Jian, HU Bin, Lü Xiao-Jing, SUN Jing-Wei, ZHANG Cheng
Two star-shaped molecules consisting of a 1,3,5-triazine core with peripheral tetraphenylethylene moieties, 2,4,6-tris(4...
2012, 28 (12): 2944-2952 DOI: 10.3866/PKU.WHXB201208012

Fluorescence and Raman Spectroscopic Characteristics of the Photo-Induced Electron Transfer of Coumarin 343 Dye-Sensitized TiO₂ Nanoparticles
JIANG Li-Lin, LIU Wei-Long, SONG Yun-Fei, HE Xing, WANG Yang, WU Hong-Lin, YANG Yan-Qiang
The fluorescence and Raman spectroscopic characteristics of the photo-induced electron transfer of Coumarin 343 (C343) d...
2012, 28 (12): 2953-2957 DOI: 10.3866/PKU.WHXB20121127

PHYSICAL CHEMISTRY OF MATERIALS

Rapid Preparation of Highly Doped CuO/SiO₂ Composite Aerogels
XU Wei-Wei, DU Ai, TANG Jun, CHEN Ke, ZOU Li-Ping, ZHANG Zhi-Hua, SHEN Jun, ZHOU Bin
Highly doped CuO/SiO2 composite aerogels were prepared via a propylene oxide pre-reaction method with acetonitrile as so...
2012, 28 (12): 2958-2964 DOI: 10.3866/PKU.WHXB201209282

Index

ACTA PHYSICO-CHIMICA SINICA Vol. 28 No. 1-12 2012 INDEX
2012, 28 (12): 2965-2989