Editorial Board Supported by NSFC Honorary Editor General ZHOU GuangZhao (Zhou Guang Zhao) Editor General ZHU ZuoYan Institute of Hydrobiology, CAS, China Editor-in-Chief LI LeMin Peking University, China Associate Editor-in-Chief CAO Yong South China University of Technology, China TIAN ZhongQun Xiamen University, China CHEN HongYuan Nanjing University, China XUE Zi-Ling University of Tennessee, USA FENG ShouHua Jilin University, China YUAN Quan Dalian Institute of Chemical Physics, CAS, China LIN GuoQiang Shanghai Institute of Organic Chemistry, CAS, China Members BAO XinHe LIAN TianQuan XIONG RenGen Dalian Institute of Chemical Physics, CAS, China Emory University, USA South East University, China BU XianHe LIANG WenPing XU ChunMing Nankai University, China National Natural Science Foundation of China, China University of Petroleum, China CHAI ZhiFang China YAM Vivian Wing-Wah Institute of High Energy Physics, CAS, China LIN JianHua University of Hong Kong, China CHAN Albert S C Peking University, China YAN DeYue Hong Kong Polytechnic University, China LIU GuoJun Shanghai Jiao Tong University, China CHEN Xian Queen’s University, Canada YANG Bai University of North Carolina-Chapel Hill, USA LIU Jun O Jilin University, China CHEN XiaoMing Johns Hopkins Medicine Institute, USA YANG DongSheng Sun Yat-Sen University, China LU FengCai University of Kentucky, USA Institute of Chemistry, CAS, China CHEN Yi YANG PengYuan Institute of Chemistry, CAS, China NIE ShuMing Fudan University, China CUI ZhanFeng Georgia Institute of Technology and Emory University, USA YANG WeiTao Oxford University, UK Duke University, USA PAN CaiYuan DUAN Xue YANG XueMing Beijing University of Chemical Technology, China University of Science and Technology of China, China Dalian Institute of Chemical Physics, CAS, China FEI WeiYang YANG YuLiang Tsinghua University, China PU Lin University of Virginia, USA Fudan University, China FENG XiaoMing QIAO JinLiang YAO ShouZhuo Sichuan University, China SINOPEC Beijing Research Institute of Chemical Hunan University, China GAO ChangYou Industry, China YAO ZhuJun Zhejiang Universtiy, China SHAO YuanHua Shanghai Institute of Organic Chemistry, CAS, GAO Song Peking University, China China Peking University, China SHEN ZhiQuan YOU XiaoZeng GUO ZiJian Zhejiang University, China Nanjing University, China Nanjing University, China SHUAI ZhiGang YU LuPing HAN BuXing Tsinghua University, China University of Chicago, USA Institute of Chemistry, CAS, China SUN LiCheng ZHANG HongJie HE MingYuan Royal Institute of Technology (KTH), Sweden Changchun Institute of Applied Chemistry, CAS, Research Institute of Petroleum Processing, TANG Ben Zhong China SINOPEC, China Hong Kong University of Science & Technology, ZHANG JinSong HONG MaoChun China University of California, Riverside, USA Fujian Institute of Research on the Structure of TIAN He ZHANG JinZhong Matter, CAS, China East China University of Science & Technology, University of California, Santa Cruz, USA China HUANG PeiQiang ZHANG John ZengHui Xiamen University, China TONG Liang New York University, USA HUANG Zhen Columbia University, USA Georgia State University，USA TUNG ChenHo ZHANG LiHe Technical Institute of Physics and Chemistry, CAS, Peking University, China JIANG GuiBin China ZHANG Xi Research Center for Eco-Environmental Sciences, WAN LiJun Tsinghua University, China CAS, China Institute of Chemistry, CAS, China ZHANG YuKui JIANG Long WANG MeiXiang Dalian Institute of Chemical Physics, CAS, China Institute of Chemistry, CAS, China Institute of Chemistry, CAS, China ZHAO XinSheng JIAO Kui WANG ShiQing Peking University, China Qingdao University of Science and Technology, University of Akron, USA ZHAO YuFen China WANG ZhenGang Xiamen University, China JU HuangXian California Institute of Technology, USA ZHENG LanSun Nanjing University, China WANG ZhongLin Xiamen University, China KONG Wei Georgia Institute of Technology, USA ZHOU QiLin Oregon State University, USA WU YunDong Nankai University, China LI QianShu Hong Kong University of Scence & Technology, ZHU Tong South China National University, China China Peking University, China LI YaDong XIE ZuoWei ZHU Julian X Tsinghua University, China Chinese University of Hong Kong, China Université de Montréal, Canada Editorial Staff ZHU XiaoWen (Director) SONG GuanQun ZHANG XueMei SCIENCE CHINA Chemistry Contents Vol.55 No.10 October 2012 SPECIAL TOPIC: Physical Organic Chemistry in China Preface WU Yun-Dong, YU Zhi-Xiang & LIU Lei Sci China Chem, 2012, 55(10): 1989–1990 Special Topic·REVIEWS Computational mechanistic studies of acceptorless dehydrogenation reactions catalyzed by transition metal complexes LI HaiXia & WANG ZhiXiang Sci China Chem, 2012, 55(10): 1991–2008 Ferric perchlorate-mediated radical reactions of [60]fullerene LI FaBao & WANG GuanWu Sci China Chem, 2012, 55(10): 2009–2017 NHX (X = F, Cl, Br, and I) hydrogen bonding in aromatic amide derivatives in crystal structures WANG DongYun, WANG JiLiang, ZHANG DanWei & LI ZhanTing Sci China Chem, 2012, 55(10): 2018–2026 Mechanistic aspects of oxidation of palladium with O2 JIN LiQun & LEI AiWen Sci China Chem, 2012, 55(10): 2027–2035 © Science China Press and Springer-Verlag Berlin Heidelberg 2012 chem.scichina.com www.springerlink.com ii Theoretical studies and industrial applications of oxidative activation of inert C bond by metalloporphyrin-based biomimetic catalysis LIU Qiang & GUO CanCheng Sci China Chem, 2012, 55(10): 2036–2053 Special Topic·COMMUNICATIONS Heterolytic and homolytic CD bond dissociation energies of NADH models in acetonitrile and primary isotopic effects on hydride versus hydrogen atom transfer reactions CAO ChaoTun, TAN Yue & ZHU Xiao-Qing Sci China Chem, 2012, 55(10): 2054–2056 Special Topic·ARTICLES Mechanism of palladium-catalyzed decarboxylative cross- coupling between cyanoacetate salts and aryl halides JIANG YuanYe, FU Yao & LIU Lei Sci China Chem, 2012, 55(10): 2057–2062 Supramolecular vesicles of cationic gemini surfactants modulated by p-sulfonatocalix[4]arene LI ZhenQuan, HU ChunXiu, CHENG YuQiao, XU Hui, CAO XuLong, SONG XinWang, ZHANG HengYi & LIU Yu Sci China Chem, 2012, 55(10): 2063–2068 iii Li+-templated complexation of cylindrical macrotricyclic host with naphthalene diimide: Cation-controlled switchable complexation processes ZENG Fei, SU YongSheng & CHEN ChuanFeng Sci China Chem, 2012, 55(10): 2069–2074 Theoretical study on formation of thioesters via O-to-S acyl transfer WANG Chen & GUO Qing-Xiang Sci China Chem, 2012, 55(10): 2075–2080 Car-Parinello molecular dynamics simulations of thionitroxide and S-nitrosothiol in the gas phase, methanol, and water —A theoretical study of S-nitrosylation LIANG Juan, CHENG ShangLi, HOU JunWei, XU ZhenHao & ZHAO Yi-Lei Sci China Chem, 2012, 55(10): 2081–2088 Azomethine ylide-formation from N-phthaloylglycine by photoinduced decarboxylation: A theoretical study FANG Qiu, DING LiNa & FANG WeiHai Sci China Chem, 2012, 55(10): 2089–2094 SCIENCE CHINA Chemistry Contents Vol.55 No.10 October 2012 ARTICLES Porous polymer supported palladium catalyst for cross coupling reactions with high activity and recyclability SUN Qi, ZHU LongFeng, SUN ZhenHua, MENG XiangJu & XIAO Feng-Shou Sci China Chem, 2012, 55(10): 2095–2103 Observation of the novel “three-pointed star” cage-like (H2O)5 cluster in a polymeric solid {[Ag2(bpp)2(H2O)2](chd)·9H2O}n LUO GengGeng, XIONG HongBo, FU ZhiYong & DAI JingCao Sci China Chem, 2012, 55(10): 2104–2114 Multi-component hydrogen-bonding salts formed between imidazole and aromatic acids: Synthons cooperation and crystal structures WANG Lei, ZHAO Lei, LIU Meng , CHEN RuiXin, YANG Yu & GU YuanXiang Sci China Chem, 2012, 55(10): 2115–2122 © Science China Press and Springer-Verlag Berlin Heidelberg 2012 chem.scichina.com www.springerlink.com v Nonlinear optical material of a low-dimensional coordination polymer: Synthesis, structure, NLO and fluorescence properties WANG Lei, ZHAO Lei, LIU Meng, CHEN RuiXin, YANG Yu & GU YuanXiang Sci China Chem, 2012, 55(10): 2123–2127 Sunlight responsive photocatalysts: AgBr/ZnO hybrid nanomaterial MENG ALan, QIU YanYan, ZHANG LiNa, XU Xiao & LI ZhenJiang Sci China Chem, 2012, 55(10): 2128–2133 Synthesis and biological activities of thio-triazole derivatives as novel potential antibacterial and antifungal agents WANG QingPeng, ZHANG JingQing, DAMU Guri L. V., WAN Kun, ZHANG HuiZhen & ZHOU ChengHe Sci China Chem, 2012, 55(10): 2134–2153 vi Amberlyst-15® in PEG: A novel catalytic system for the facile and efficient one-pot synthesis of benzothiazolo- [2,3-b]-quinazolinone derivatives MAZAAHIR Kidwai, RITIKA Chauhan & DIVYA Bhatnagar Sci China Chem, 2012, 55(10): 2154–2160 Crystal structures and thermal decomposition mechanism of four lanthanide complexes with halogen-benzoic acid and 1,10-phenanthroline WANG JuanFen, LI Hua, ZHANG JianJun, REN Ning & WU KeZhong Sci China Chem, 2012, 55(10): 2161–2175 Theoretical study of the charge carrier mobilities of the molecular materials tetrathiafulvalene (TTF) and 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP) LI HuiXue, WANG XiaoFeng, LI ZhiFeng, ZHENG RenHui & ZHU YuanCheng Sci China Chem, 2012, 55(10): 2176–2185 Quantum chemical study on excited states and charge transfer of oxazolo[4,5-b]-pyridine derivatives HE RongXing, YUAN YanJie, SHEN Wei, LI Ming & YAO Li Sci China Chem, 2012, 55(10): 2186–2196 vii Mechanistic study and kinetic properties of the CF3CHO + Cl reaction GAO Hong, WANG Ying, WANG Qin & LIU JingYao Sci China Chem, 2012, 55(10): 2197–2201 High-selective