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Acta Phys. -Chim. Sin.
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中文
Current Issue
2012 Vol. 28,No. 07
Published: 07 June 2012
Current column
Table of Contents
COMMUNICATION
REVIEW
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
THEORETICAL AND COMPUTATIONAL CHEMISTRY
ELECTROCHEMISTRY AND NEW ENERGY
SOFT MATTER
CATALYSIS AND SURFACE SCIENCE
BIOPHYSICAL CHEMISTRY
PHYSICAL CHEMISTRY OF MATERIALS
Table of Contents
Cover and Table of Contents for Vol.28 No. 7
2012, 28 (07): 0.
1558
Abstract/Metrics
1653
PDF(7833KB)
COMMUNICATION
Fabrication and Structure Characterization of Quasi-2-Dimensional Amorphous Carbon Structures
RAN Ke, CHEN Qing, ZUO Jian-Min
Quasi-2-dimensional total amorphous and half-amorphous carbon structures are fabricated from single-layer or few-layer o...
2012, 28 (07): 1551-1555.
DOI: 10.3866/PKU.WHXB201205093
5043
Abstract/Metrics
1975
PDF(846KB)
REVIEW
Application of Fused-Heterocyclic Compounds in Red Phosphorescent Iridium(III) Complexes
WANG Ling-Xia, MEI Qun-Bo, YAN Fang, TIAN Bo, WENG Jie-Na, ZHANG Bin, HUANG Wei
Organic light-emitting diodes (OLEDs) have attracted considerable attention during the last decade because of the potent...
2012, 28 (07): 1556-1569.
DOI: 10.3866/PKU.WHXB201205043
4795
Abstract/Metrics
2433
PDF(696KB)
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in
B
-Band Absorptions
GUO Xiao-Nan, DU Rui, ZHAO Yan-Ying, PEI Ke-Mei, WANG Hui-Gang, ZHENG Xu-Ming
The dynamic structures of 2-thiopyrimidone (2TPM) and 2-thiopyridone (2TP) in B-band absorptions were studied using the ...
2012, 28 (07): 1570-1578.
DOI: 10.3866/PKU.WHXB201204173
4641
Abstract/Metrics
1371
PDF(1194KB)
Experimental and Theoretical Investigations on the Terahertz Vibrational Spectroscopy of Alanine Crystal
WANG Guo, WANG Wei-Ning
The terahertz absorption and Raman scattering spectra of an alanine crystal in the range of 0.2-2.6 THz were obtained us...
2012, 28 (07): 1579-1585.
DOI: 10.3866/PKU.WHXB201204201
4726
Abstract/Metrics
1689
PDF(1468KB)
A New Model for the Configurational Entropy of Mixing in Liquid Alloys Based on Short-Range Order
QIN Jing-Yu
A new model has been developed to calculate the configurational entropy of mixing in liquid alloys involving considerati...
2012, 28 (07): 1586-1592.
DOI: 10.3866/PKU.WHXB201205042
4227
Abstract/Metrics
1652
PDF(1812KB)
Synthesis and Photoelectrical Properties of Room-Temperature Phosphorescent (ppy)
2
Ir(pybi) Complex
YUE Yan, XU Hui-Xia, HAO Yu-Ying, XIE Xiao-Dong, QU Li-Tao, WANG Hua, XU Bing-She
A blue-green emitter of iridium(III) complex (ppy)2Ir(pybi), has been synthesized (ppy= 2-phenyridine and pybi=2-(2-pyri...
2012, 28 (07): 1593-1598.
DOI: 10.3866/PKU.WHXB201204181
13080
Abstract/Metrics
1648
PDF(877KB)
Solubility, Density and Refractive Index for the Ternary Systems of 1,2-Propanediol, MCl (M=Na, K, Rb, Cs) and H
2
O at 298.15 and 308.15 K
LEI Hong, LI Shu-Ni, ZHAI Quan-Guo, ZHANG Hui-Ying, JIANG Yu-Cheng, HU Man-Cheng
In this paper, the liquid-solid equilibrium for the ternary systems composed of 1,2-propanediol, MCl (M=Na, K, Rb, Cs), ...
2012, 28 (07): 1599-1607.
DOI: 10.3866/PKU.WHXB201204281
9595
Abstract/Metrics
1750
PDF(589KB)
Heterogeneous Uptake Kinetics of Limonene and Limonene Oxide by Sulfuric Acid Solutions
WANG Tian-He, LIU Ze, WANG Wei-Gang, GE Mao-Fa
The heterogeneous uptake of limonene and limonene oxide (also known as 1,8-cineole) by a range of different aqueous sulf...
2012, 28 (07): 1608-1614.
DOI: 10.3866/PKU.WHXB201204241
4529
Abstract/Metrics
Supporting Info
1517
PDF(515KB)
Kinetics and Thermodynamics of Adsorption of Chlorophenols onto
β
-Cyclodextrin Modified Chitosan
ZHOU Liang-Chun, MENG Xiang-Guang, LI Jian-Mei, HU Wei, LIU Bo, DU Juan
β-Cyclodextrin (β-CD) modified chitosan (CS), β-cyclodextrin-6-chitosan (CS-CD), was prepared and subsequ...
2012, 28 (07): 1615-1622.
DOI: 10.3866/PKU.WHXB201204282
5300
Abstract/Metrics
1452
PDF(1150KB)
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Mechanism and Kinetics of the Hydrogen Abstraction Reaction of C
2
H
3
with CH
3
F
FENG Li-Xia, JIN Ling-Xia, WANG Wei-Na, WANG Wen-Liang
A dual-level direct dynamics method was employed to study the hydrogen abstraction reaction of C2H3 with CH3F. The calcu...
2012, 28 (07): 1623-1629.
DOI: 10.3866/PKU.WHXB201204112
4221
Abstract/Metrics
Supporting Info
1364
PDF(841KB)
Theoretical Study on the Synthesis of Ethyl Tertiary Butyl Ether over HZSM-5 Zeolite
LI Jun-Nan, PU Min, SU Yong, HE Jing, EVANS David G.
The formation mechanism of ethyl tertiary butyl ether (ETBE) from ethanol and isobutene catalyzed by HZSM-5 has been inv...
2012, 28 (07): 1630-1636.
DOI: 10.3866/PKU.WHXB201204171
3903
Abstract/Metrics
1655
PDF(2185KB)
The Cr—Cr Bonding Character in Metal String Complexes [Cr
3
(dpa)
4
LL'] (dpa=dipyridylamide; L, L'=Cl, BF
4
, CCPh)
MA Hua-Xuan, ZHENG Yan-Ling, ZHAN Yi-Shi, TAN Ying, HUANG Xiao, PENG Qi, XU Xuan
To study the configuration, the metal-metal interactions and the influences of axial ligands L and L' on the Cr—Cr...
2012, 28 (07): 1637-1644.
DOI: 10.3866/PKU.WHXB201204111
4046
Abstract/Metrics
1400
PDF(1493KB)
Theoretical Calculations on the PET Property of BODIPY Fluorescent pH Probes
WANG Feng-Jiao, ZHOU Dan-Hong, ZUO Shi-Ying, CAO Jian-Fang, PENG Xiao-Jun
4,4-Difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) fluorescent pH probes are fluorescent sensors and switchers based on...
2012, 28 (07): 1645-1650.
DOI: 10.3866/PKU.WHXB201205083
5970
Abstract/Metrics
2261
PDF(948KB)
Electronic, Optical and Charge Transport Properties of D-
π
-A-
π
-D Type Naphthalene-Based Derivatives
HU Bo, YAO Chan, WANG Qing-Wei, ZHANG Hao, YU Jian-Kang
A luminescent donor-π-bridge-acceptor-π-bridge-donor (D-π-A-π-D) type naphthalene-based derivative and its&l...
2012, 28 (07): 1651-1657.
DOI: 10.3866/PKU.WHXB201204194
4196
Abstract/Metrics
Supporting Info
1661
PDF(3202KB)
Effect of Substituents on Mn―O Bond in Oxo-Manganese(V) Corrole Complexes
HE Jing, XU Zhi-Guang, ZENG Yun-Xiu, XU Xuan, YU Lan, WANG Qi, LIU Hai-Yang
Density functional theory (DFT) calculations are used to investigate the effect of substituents on the Mn―O bond in A3-t...
2012, 28 (07): 1658-1664.
DOI: 10.3866/PKU.WHXB201205101
3925
Abstract/Metrics
1511
PDF(1618KB)
Effects of the Residue Mutations on the Segment of P53-DNA Binding Region Based on Molecular Dynamics Simulation
XU Zhao-Ying, ZHAO Li-Ling, CAO Zan-Xia, WANG Ji-Hua
The structural characteristics of the peptide segment of the P53-DNA binding domain (from residue 230 to 258) were studi...
2012, 28 (07): 1665-1675.
DOI: 10.3866/PKU.WHXB201204182
4307
Abstract/Metrics
2213
PDF(6397KB)
A Semiclassical Dynamics Simulation on Charge Transfer and Radiationless Deactivation Excited State of
π
-Stacked Adenine-Thymine System
ZHANG Wen-Ying, MA Jing, YUAN Shuai, SHU Kun-Xian, DOU Yu-Sheng
A semiclassical electronic radiation ion dynamics (SERID) simulation was used to study the photophysical deactivation of...
2012, 28 (07): 1676-1682.
DOI: 10.3866/PKU.WHXB201205041
4051
Abstract/Metrics
1716
PDF(2368KB)
Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)
WANG Yan-Hong, CHEN Yu-Juan, BAO Ling, LANG Xue-Mei, FAN Shuan-Shi
Molecular dynamics simulations were carried out to study the decomposition of CH4 hydrate in the presence of poly(2-ethy...
2012, 28 (07): 1683-1690.
DOI: 10.3866/PKU.WHXB201204113
4336
Abstract/Metrics
1639
PDF(3909KB)
Nucleation and Growth of Na
2
CO
3
Clusters in Supercritical Water Using Molecular Dynamics Simulation
ZHANG Jin-Li, HE Zheng-Hua, HAN You, LI Wei, WU Jiang-Jie-Xing, GAN Zhong-Xue, GU Jun-Jie
The nucleation and growth of Na2CO3 particles in supercritical water were investigated using molecular dynamics simulati...
2012, 28 (07): 1691-1700.
DOI: 10.3866/PKU.WHXB201205032
4633
Abstract/Metrics
1942
PDF(5480KB)
Electronic Transport Properties for a Zigzag-Edged Triangular Graphene
ZHANG Jun-Jun, ZHANG Zhen-Hua, GUO Chao, LI Jie, DENG Xiao-Qing
Based on the density functional theory and the non-equilibrium Green?s function method, the electronic transport propert...
2012, 28 (07): 1701-1706.
DOI: 10.3866/PKU.WHXB201204172
4407
Abstract/Metrics
1607
PDF(2620KB)
A CCSD(T) Study on Structures and Harmonic Frequencies of the Isoelectronic Uranium Triatomic Species OUO
2+
, NUN and NUO
+
TU Zhe-Yan, YANG Dong-Dong, WANG Fan, LI Xiang-Yuan
CCSD(T) calculations with small-core relativistic effective core potentials for equilibrium bond lengths and harmonic fr...
2012, 28 (07): 1707-1713.
DOI: 10.3866/PKU.WHXB201205111
3584
Abstract/Metrics
1301
PDF(516KB)
Effect of Divalent Metal Ions on the Stability of Cu-Containing Layered Double Hydroxides
NI Zhe-Ming, LIU Jiao, XUE Ji-Long, LI Yuan, SHI Wei
We proposed a periodic interaction model for the CuM2Al-layered double hydroxides (CuM2Al- LDHs), where M represents the...
2012, 28 (07): 1714-1720.
DOI: 10.3866/PKU.WHXB201204191
4803
Abstract/Metrics
1751
PDF(1948KB)
Density Functional Theory Study on Li-Decorated B
12
N
12
Cage for Hydrogen Storage Behavior
XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong
Hydrogen storage behavior in a Li-decorated B12N12 cage is investigated using first-principles calculations based on den...
2012, 28 (07): 1721-1725.
DOI: 10.3866/PKU.WHXB201205091
3984
Abstract/Metrics
1438
PDF(3018KB)
ELECTROCHEMISTRY AND NEW ENERGY
Nitric Acid Modification of Graphene Nanosheets Prepared by Arc- Discharge Method and Their Enhanced Electrochemical Properties
SHEN Bao-Shou, FENG Wang-Jun, LANG Jun-Wei, WANG Ru-Tao, TAI Zhi-Xin, YAN Xing-Bin
Large-scale synthesis of few-layer graphene nanosheets (GNSs) with high crystallinity and electrical conductivity (1680 ...
2012, 28 (07): 1726-1732.
DOI: 10.3866/PKU.WHXB201204261
6118
Abstract/Metrics
2373
PDF(2483KB)
Electrochemical Performance of Lithium Ion Capacitors Using Li
+
-Intercalated Mesocarbon Microbeads as the Negative Electrode
PING Li-Na, ZHENG Jia-Ming, SHI Zhi-Qiang, WANG Cheng-Yang
Lithium ion capacitors (LICs) were fabricated using Li +-intercalated mesocarbon microbeads (LMCMBs) as the negative ele...
2012, 28 (07): 1733-1738.
DOI: 10.3866/PKU.WHXB201205092
5231
Abstract/Metrics
2244
PDF(809KB)
Fabrication and Application of a Carbon Counter Electrode with Excellent Adhesion Properties for Dye-Sensitized Solar Cells
CHU Ling-Ling, GAO Yu-Rong, WU Ming-Xing, WANG Lin-Lin, MA Ting-Li
The aim of this study was to resolve the poor bonding strength between carbon film and the conductive substrate in a car...
2012, 28 (07): 1739-1744.
DOI: 10.3866/PKU.WHXB201204232
5741
Abstract/Metrics
1802
PDF(899KB)
Preparation of Dendritic Pt Thin Films and Their Anomalous Infrared Effects
ZHOU Zhi-You, LIN Jian-Long, SHANG Shu-Jing, REN Jie, SUN Shi-Gang
Dendritic Pt thin films are electrodeposited on bulk Pt electrodes in 10×10-3 mol·L-1 K2PtCl6+3× 10-4...
2012, 28 (07): 1745-1750.
DOI: 10.3866/PKU.WHXB201205082
3844
Abstract/Metrics
1556
PDF(1256KB)
SOFT MATTER
Synergism between Hydrophobically Modified Polyacrylic Acid and Wormlike Micelles
MEI Yong-Jun, HAN Yi-Xiu, ZHOU Hong, YAO Lin, JIANG Bo
The synergism between wormlike micelles formed from sodium oleate (NaOA) and hydrophobically modified polyacrylic acid (...
2012, 28 (07): 1751-1756.
DOI: 10.3866/PKU.WHXB201204233
5131
Abstract/Metrics
1660
PDF(1875KB)
Polymerization of Micro-Block Associative Polymer with Alcohol-Surfmer Mixed Micellar Method and Their Rheological Properties
LIU Jian-Xin, GUO Yong-Jun, ZHU Yang-Wen, YANG Hong-Ping, YANG Xue-Shan, ZHONG Jin-Hang, LI Hua-Bing, LUO Ping-Ya
In this paper, mixed micelle composed of alcohol and polymerizable surfactant (surfmer) were constructed. The aggregated...
2012, 28 (07): 1757-1763.
DOI: 10.3866/PKU.WHXB201204231
5188
Abstract/Metrics
1369
PDF(803KB)
CATALYSIS AND SURFACE SCIENCE
Promoted Effect of Polyethylene Glycol on the Photo-Induced Hydrophilicity of TiO
2
Films
ZHENG Hua-Rong, WANG Xiao-Wei, LIN Xia-Hui, GENG Qiang, CHEN Xun, DAI Wen-Xin, WANG Xu-Xu
To investigate the photo-induced hydrophilicity of TiO2 films and its durability, a series of TiO2 films containing poly...
2012, 28 (07): 1764-1770.
DOI: 10.3866/PKU.WHXB201205112
4161
Abstract/Metrics
1591
PDF(1545KB)
Effects of MnO
2
Crystal Structure and Surface Property on the NH
3
-SCR Reaction at Low Temperature
DAI Yun, LI Jun-Hua, PENG Yue, TANG Xing-Fu
Two manganese oxides with the same nanorod-shaped morphology but different crystal structures, tunnel and layer structur...
2012, 28 (07): 1771-1776.
DOI: 10.3866/PKU.WHXB201204175
4882
Abstract/Metrics
Supporting Info
2981
PDF(976KB)
Influence of Iron Oxide Doping on the Photocatalytic Degradation of Organic Dye X3B over Tungsten Oxide
BI Dong-Qin, XU Yi-Ming
Development of a highly active visible-light-driven photocatalyst is a challenge for chemical use of solar energy. In th...
2012, 28 (07): 1777-1782.
DOI: 10.3866/PKU.WHXB201205113
4383
Abstract/Metrics
1734
PDF(2156KB)
BIOPHYSICAL CHEMISTRY
Structural Characterization of Human Parathyroid Hormone 1 Receptor
LIN Ke-Jiang, ZHU Dong-Ji, LENG Yong-Gan, YOU Qi-Dong
Parathyroid hormone 1 receptor (PTH1R) is a member of the class B G-protein coupled receptor (B-GPCR) family and is invo...
2012, 28 (07): 1783-1789.
DOI: 10.3866/PKU.WHXB201204192
4093
Abstract/Metrics
Supporting Info
1637
PDF(1131KB)
PHYSICAL CHEMISTRY OF MATERIALS
Effects of Ultrasonic Dispersion on the Separation of Single-Walled Carbon Nanotubes
TAN Fu-Rui, LI Hong-Bo, GUI Hui, ZHANG Jing, LI Ru, JIN He-Hua
Recently, gel chromatography has been demonstrated as an effective method for the separation of single-walled carbon nan...
2012, 28 (07): 1790-1796.
DOI: 10.3866/PKU.WHXB201204174
5280
Abstract/Metrics
2367
PDF(1321KB)
Electron Transport Properties of One-Dimensional Structural SnO
2
Belts
LI Xiao-Ning, BAI Shou-Li, YANG Wen-Sheng, CHEN Ai-Fan, SUN Li-Na, LIN Yuan, ZHANG Jing-Bo
Well-crystallized one-dimensional (1D) structural SnO2 belts are synthesized using a simple water-assisted chemical vapo...
2012, 28 (07): 1797-1802.
DOI: 10.3866/PKU.WHXB201205081
3903
Abstract/Metrics
1284
PDF(802KB)