2016 ㅢ74ভ ㅢ8ᵕ Vol. 74 No ভ ㅢ 8 ᵕ Vol. 74 No. ISSN ዐࡔ ბ 08 ዷӸ ዐࡔ ბᇾฉ ᆶऐ ბჺ৯

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1 Vol. 74 o. 8 ISS

2 Editor-in-Chief ZHU Qi-Lin( ) ankai University Associate Editors EDITRIAL BARD AD ADVISRY BARD F ACTA CHIMICA SIICA DIG Kui-Ling( ) Shanghai Institute of rganic Chemisry, CAS HE Chuan( ) University of Chicago, USA LIU Zhong-Fan( ) Peking University ZHAG Xi( ) Tsinghua University WAG Li-Xiang( ) Changchun Institute of Applied Chemistry, CAS Editorial Board (Alphabetically arranged) GA Song( ) Peking University JIAG Gui-Bin( ) Research Center for Eco-Environmental Sciences, CAS SU Shi-Gang( ) Xiamen University SHUAI Zhi-Gang( ) Tsinghua University CHE Chuan-Feng( ) CHE Jun( ) CHE Peng( ) CHE Yong-Sheng( ) CUI Chun-Ming( ) DEG Zhao-Xiang( ) DIG Kui-Ling( ) FA Chun-Hai( ) FA Qing-Hua( ) FEG Xiao-Ming( ) FU Yao( ) GA Song( ) GG Liu-Zhu( ) HE Chuan( ) HU Yang-Long( ) HU Jin-Bo( ) HU Min( ) HU Wen-Hao( ) HU Zheng( ) HUAG Fei( ) HUAG Fei-He( ) HUAG Pei-Qiang( ) JIAG Gui-Bin( ) LI Zhan-Ting( ) LI Jing-Hong( ) LIU Dong-Sheng( ) LIU Guo-Sheng( ) LIU Hai-Chao( ) LIU Jing-Fu( ) LIU Lei( ) LIU Yu( ) LIU Zhong-Fan( ) LG Yi-Tao( ) MA Jun-An( ) MEG Qing-Bo( ) PA Yuan-Jiang( ) PEG Hui-Sheng( ) PEG Xiao-Jun( ) QU Liang-Ti( ) RE Bin( ) SHUAI Zhi-Gang( ) SG Yan-Lin( ) SU Shi-Gang( ) TG Ming-Liang( ) WAG Guan-Wu( ) WAG Li-Xiang( ) WAG Peng( ) WAG Shu( ) WAG Wei( ) WAG Xun( ) XI Zhen-Feng( ) XIA Yong-Yao( ) XU Jing-Juan( ) YAG Huang-Hao( ) YU Shu-Li( ) YU Gui( ) YU Jia-Guo( ) YU Zhi-Xiang( ) YU Biao( ) ZHAG Jin( ) ZHAG Li-Zhi( ) ZHAG Xi( ) ZHAG Ya-Wen( ) ZHEG Li-Min( ) ZHU Jian( ) ZHU Qi-Lin( ) ZHU Guang-Shan( ) ZHUAG Lin( ) Advisory Board A Li-Jia( ) CHE Chi-Ming( ) CHE Er-Qiang( ) CHE Yi( ) CHEG Yi-Yu( ) DAI Li-Xin( ) FA Kang-ian( ) FEG Shou-Hua( ) GA Zi( ) GU Qing-Xiang( ) HA Jing-Cheng( ) Henry. C. WG( ) HG Mao-Chun( ) HU Xue-Long( ) HU Ying( ) HU Yue-Fei( ) JI Guo-Zhen( ) LI Hao-Ran( ) LI Jun-Bai( ) LI Le-Min( ) LIA Dai-Zheng( ) LI Guo-Qiang( ) LÜ Long( ) LU Xi-Yan( ) MA Chun-An( ) MA Sheng-Ming( ) SHE Yan-Chang( ) SG Li-Cheng( ) SU Qiang( ) TIA Wei-Sheng( ) WA Hui-Lin( ) WAG De-Zheng( ) WAG Er-Kang( ) WAG Mei-Xiang( ) WU Yi-Kang( ) WU Yu-Lin( ) YAG Yu-Liang( ) YA Jian-ian( ) YE Jian-ong( ) ZHA Dong-Yuan( ) ZHA Yu-Fen( ) ZHAG Yu-Kui( ) ZHEG Lan-Sun( ) ZHU Yong-Fa( ) ZU Han-Fa( )

3 (Huaxue Xuebao) , *, *,,, 2016, 74(8), , *,, 2016, 74(8), ,,,, *,, 2016, 74(8), *,,,,,,, 2016, 74(8), ,,, *,, 2016, 74(8), ,,, *,, 2016, 74(8), ,, *,, *,, 2016, 74(8), ,,,,, *,, 2016, 74(8), *,, *, *,, 2016, 74(8), *. Acta Chim. Sinica 2016, 74, Shanghai Institute of rganic Chemistry, Chinese Academy of Sciences 633

4 ACTA CHIMICA SIICA Vol. 74, o. 8 August 15, 2016 Contents n the cover: Metal-based photonic crystals provide a unique optic-electric properties based on its intrinsic characteristic, is of great significance for the applications in the field of new energy system. [Wang, Jingxia et al. on page ] Review Research Progress of the Metal-based Photonic Crystals Wan, Lun; Zhang, Manbo*; Wang, Jingxia*; Jiang, Lei Acta Chim. Sinica 2016, 74(8), The basic fabrication method, properties and the typical applications of the metal-based photonic crystals are presented. Shape Characteristics of Complex Single Chain and Aggregation by Exponential Law Li, Tao; Lu, Dan* Acta Chim. Sinica 2016, 74(8), Exponential law can be explained by the equation y kx b, which has been widely used in the study of the single chain conformation and aggregation structure in polymer solution. This will lay a theoretical foundation for the molecular designing, functional development and application of polymer materials Shanghai Institute of rganic Chemistry, Chinese Academy of Sciences Acta Chim. Sinica 2016, 74,

5 Content Trivalent Uranium Complex in Small Molecules Activation Yue, Guozong; Gao, Rui; Zhao, Pengxiang; Chu, Mingfu; Shuai, Maobing* Acta Chim. Sinica 2016, 74(8), The activation and functionalization of small molecules by many novel trivalent uranium complexes via new reaction mechanisms have been found, which is a new research area of actinide chemistry. Article Highly Sensitive Protein Biosensor based on a Conjugated Polymer Brush Liu, Xingfen*; Wang, Yateng; Huang, Yanqin; Feng, Xiaomiao; Fan, Quli; Huang, Wei Acta Chim. Sinica 2016, 74(8), A highly sensitive protein biosensor is established for thrombin detection based on a conjugated polymer brush (PFI) and fluorescein-labeled aptamer (FAM-apt15). High efficient FRET from PFI to FAM-apt15 can be observed due to strong electrostatic interactions between them. When the FAM-apt15 combines with the target protein, a rigid and big-sized G-quadruplex/thrombin complex was formed. Because of the steric hindrance from the dense brush of PFI, the distance between the two fluorophores increased significantly, resulting in an inefficient FRET. Compared to the biosensors based on traditional linear conjugated polymer, the sensitivity was improved by one order of magnitude. Design, Synthesis and Property Study of Bispiropyran Switchable Molecule Based on Acridone R Switch FF Switch Chen, Peng; Wang, Yuyang; Zhang, Yu-Mo; Zhang, Sean Xiao-An* Acta Chim. Sinica 2016, 74(8), R A new bispiropyran switchable molecule based on acridone was designed and synthesized, which showed photochromic and acidichromic behavior. Its chromic process was elucidated by computer simulation. Acta Chim. Sinica 2016, 74, Shanghai Institute of rganic Chemistry, Chinese Academy of Sciences 635

6 Content Molecular Design of Benzothiadiazole Derivatives Electron Acceptors and Matching of Donor-Acceptor Materials Shao, Rong; Yang, Xinbo; Yin, Shiwei; Wang, Wenliang* Acta Chim. Sinica 2016, 74(8), The results show that modifying benzothiadiazole with a reasonable substituent is an effective way to adjust LUM energy levels and the energy gap. Combining planar electron acceptor with non-planar electron donor is a practical approach for preventing interface recombination and achieving high V oc. A Relativistic DFT Study of Mixed xo-imido Uranium Complexes of Polypyrrolic Macrocycle: Structure, Vibrational Spectrum and xo/imido Exchange Reaction Zhao, Siwei; Zhong, Yuxi; Guo, Yuanru*; Zhang, Hongxing; Pan, Qingjiang* Acta Chim. Sinica 2016, 74(8), A series of mixed oxo-imido uranium complexes of the polypyrrolic macrocycle have been examined by relativistic DFT. The partial triple character is unraveled for U exo and U bonds, but a modest one between single and double is assigned to U endo of lithium-substituted complexes. Closeness of bonding characters between U H and U is reflected by their similar stretching vibrations. The introduction of steric substituents of Me and Ph leads to two greatly separate peaks of U and U C. Carefully selecting the A (H and Li) atom and the R (H, Me and Ph) substituent allows for easier oxo-imido exchange reaction. First-Principles Theory Investigation on Structural and Photoelectronic Properties of Formamidinium Lead Halide Perovskites Zhao, Zigang; iu, Yongqiang; Zhao, Yang; Song, Qinghua; Xin, Ling; Lu, Xiaoqing* Acta Chim. Sinica 2016, 74(8), The structural, electronic and optical properties of formamidinium lead halide perovskites FAPbI x Cl 3 x (x 0 3) have been investigated by the first-principles theory Shanghai Institute of rganic Chemistry, Chinese Academy of Sciences Acta Chim. Sinica 2016, 74,

7 Content Sulfur Dioxide Promotes the Formation of Amyloid Fibrils through Enhanced Secondary ucleation: A Molecular Dynamics Study.PMF/(kcal mol-1) (a) 0 mmol/l 96 mmol/l 193 mmol/l 290 mmol/l 1209 mmol/l o z / A.ΔG /(kcal mol-1) (b) c / (mmol. L -1 ) Kang, Wenbin*; Xia, Yun; Wang, Jun*; Wang, Wei* Acta Chim. Sinica 2016, 74(8), The effects of sulfur dioxide on the dissociation of A peptides from core region of A fibril were studied with umbrella sampling method. Based on the results of the umbrella sampling, the PMF along the center of mass distance between chain A and chain B could be determined for various concentrations of sulfur dioxide. All profiles of PMFs are monotonic, increasing from bound state to the dissociated state. Clearly, the increase is not linear. It is found that the free energy penalty related to the dissociation processes would decrease for larger concentrations of sulfur dioxide. The sulfur dioxide free case has the largest free energy difference, about 37 kcal/mol. Following the increase of the sulfur dioxide concentration, the dissociation free energy decreases. This result indicates that the sulfur dioxide would weaken the fibril. The dissociation free energy in case with the high sulfur dioxide concentration is still much larger than room temperature. Acta Chim. Sinica 2016, 74, Shanghai Institute of rganic Chemistry, Chinese Academy of Sciences 637

8 SCI ( ) Huaxue Xuebao ACTA CHIMICA SIICA (Monthly) 1933 (Founded in 1933) 74 8 Vol. 74 o August 15, 2016 Supervised by Chinese Academy of Sciences Sponsored by The Chinese Chemical Society and Shanghai Institute of rganic Chemistry, Chinese Academy of Sciences Editor-in-Chief: ZHU Qi-Lin ( 345, ) Edited and Published by Editorial ffice of Acta Chimica Sinica (345 Lingling Lu, Shanghai , China) Printed by Shanghai Shengtong Times Printing Co., Ltd. Subscriptions Domestic: Local Post ffices ( 399 ) Foreign: China International Book Trading Corporation (P.. Box 399, Beijing, China) hxxb@sioc.ac.cn ISS C / M : Tel: ; slyou@sioc.ac.cn Shanghai Institute of rganic Chemistry, Chinese Academy of Sciences Acta Chim. Sinica 2016, 74,