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| 1 | Computational studies of σ-type weak interactions between NCO/NCS radicals and XY(X = H,Cl;Y = F,Cl,and Br)显示文摘The triatomic radicals NCO and NCS are of interest in atmospheric chemistry,and both the ends of these radicals can potentially serve as electron donors during the formation of σ-type hydrogen/halogen bonds with electron acceptors XY(X = H,Cl;Y = F,Cl,and Br).The geometries of the weakly bonded systems NCO/NCS···XY were determined at the MP2/aug-cc-pVDZ level of calculation.The results obtained indicate that the geometries in which the hydrogen/halogen atom is bonded at the N atom are more stable than those where it is bonded at the O/S atom,and that it is the molecular electrostatic potential(MEP)-not the electronegativity-that determines the stability of the hydrogen/halogen bond.For the same electron donor(N or O/S) in the triatomic radical and the same X atom in XY,the bond strength decreases in the order Y = F > Cl > Br.In the hydrogen/halogen bond formation process for all of the complexes studied in this work,transfer of spin electron density from the electron donor to the electron acceptor is negligible,but spin density rearranges within the triatomic radicals,being transferred to the terminal atom not interacting with XY. | LI XiaoYan ZENG YanLi ZHANG XueYing ZHENG ShiJun MENG LingPeng | 2012 | Science China Chemistry2012，55，7： | 1 |
| 2 | Influence of the Li???π Interaction on the H/X???π Interactions in HOLi???C6H6???HOX/XOH (X=F, Cl, Br, I) Complexes显示文摘 | Yanli Zeng Wenjie Wu Xiaoyan Li Shijun Zheng Lingpeng Meng | 2013 | ChemPhysChem2013，，： | 1 |
| 3 | Nature of the Ga-Ga bonding in Na_2[Arx~*GaGaArx~*](Arx~*=C_6H_3 -2,6-(C_6H_5)_2):Electron localization function analysis显示文摘The nature of the Ga-Ga bonding in Na2[Arx*GaGaArx*](Arx* = C6H3-2,6-(C6H5)2) has been investigated and compared with that of in H2[Arx*GaGaArx*] using electron localization function(ELF) and orbital analysis.The calculation results show that in Na2[Arx*GaGaArx*],the Ga-Ga interaction is a non-classical triple bond,the heart of Na2[Arx*GaGaArx*] is the Ga2Na2 cluster rather than a simple Ga-Ga bond,and the contribution of the sodium atoms to the short Ga-Ga bond length is considerable.As the two sodium atoms are substituted by two hydrogen atoms,the Ga-Ga bond is replaced by two 3-center,2-electron(3c-2e) Ga-H-Ga covalent bridged bonding. | SUN Jie MENG LingPeng ZHENG ShiJun SUN Zheng LI XiaoYan | 2012 | Science China Chemistry2012，55，7： | 0 |
| 4 | Theoretical Studies on the Hydrogen-bonding and π-Stacking Interactions in the m-Nisoldipine Polymorphism Dimers显示文摘在 m-nisoldipine 多型性的 dimers 的分子间的相互作用被 B3LYP 计算学习,“在分子的原子(QTAIM ) ”的量子论学习。dimers 的四几何学被获得:更暗淡我(一暗淡, O ?? HN ) ,更暗淡的 II (b 暗淡, O ?? HN ) ,更暗淡的 III (b 暗淡, -stacking-c), 和更暗淡的 IV (b 暗淡, -stacking-p) 。四 dimers 的相互作用精力沿着 II 的顺序 > 我 > III > IV。相互作用的分子间的距离跟随顺序:我(O ?? HN )< II (O ?? HN ) ,并且 III (-stacking) II > III > IV,和静电的特性沿着顺序减少:我 > II > III > IV。 | Zhu,Min Meng,Lingpeng Zheng,Shijun Wang,Jing Zeng,Yanli | 2012 | Chinese Journal of Chemistry2012，30，2： | 0 |
| 5 | Halogen Bond Catalysis on Carbonyl-Olefin Ring-Closing Metathesis Reaction:Comparison with Lewis Acid Catalysis显示文摘The carbonyl-olefin ring-closing metathesis reactions have become a powerful tool for carbon-carbon bond formation.In this work,the halogen bond catalysis and classical Lewis acid catalysis on the carbonyl-olefin ring-closing metathesis reaction were investigated by density function theory.For both the halogen bond catalysis and classical Lewis acid catalysis,the carbonyl-olefin ring-closing me-tathesis reaction occurs by[2+2]-cycloaddition process and[2+2]-cycloreversion process,the reaction energy barriers are low,there-fore,it can be performed easily at room temperature.The essential difference of the two kinds of catalysts is that the catalytic mecha-nism of halogen bond catalysis is mainly contribution of electrostatic interaction,while that of classical Lewis acid catalysis is mainly catalyzed by orbital interaction.The halogen bond donor catalysts(ICI_(3),IF_(3))are expected to be efficient catalysts for the reaction and further promote the chemical synthesis of carbonyl-olefin ring-closing metathesis reaction. | Ying Li Yuanyuan Sun Lingpeng Meng Qingzhong Li Yanli Zeng | 2022 | Chinese Journal of Chemistry2022，40，11： | 0 |
| 6 | Effects of Various Dopants on Solitons in Polyacetylene显示文摘The effects of various dopants on solitons in polyacetylene were studied by using CNDO/2 level semiempirical quantum chemical method. The width of solitons is reduced when dopant is present, and the charge density wave(CDW) is further gathered on the carbon atom in soliton center. The effects of p-type of dopants are greater than those of n-type of ones. The charge transfer in doped polyacetylene can be achieved by the propagation of CDW along the chain. The conductivity of doped polyacetylene is proportional to the quantity of charge transfer between dopant and polyacetylene chain. | Wang Rongshun and Huang Zhonghao (Department of Chemistry, Northeast Normal University, Changchun)Meng Lingpeng (Department of Chemistry, Hebei Teacher’s College, Shijiazhuang) | 1991 | Chemical Research in Chinese Universities1991，7，4： | 0 |
| 7 | Recent progress in organic solar cells(PartⅡdevice engineering)显示文摘1 Introduction Organic solar cells(OSCs)belong to a multidisciplinary field composed of chemistry,materials science,physics,engineering,etc.For a better reviewing of this field,we briefly divide the research field of OSCs into two parts:material science and device engineering.In our previous review,the material science part of OSCs,including conjugated polymer donors and acceptors,small molecular donors and acceptors. | Yahui Liu Bowen Liu Chang-Qi Ma Fei Huang Guitao Feng Hongzheng Chen Jianhui Hou Lingpeng Yan Qingya Wei Qun Luo Qinye Bao Wei Ma Wei Liu Weiwei Li Xiangjian Wan Xiaotian Hu Yanchun Han Yaowen Li Yinhua Zhou Yingping Zou Yiwang Chen Yuqiang Liu Lei Meng Yongfang Li Yongsheng Chen Zheng Tang Zhicheng Hu Zhi-Guo Zhang Zhishan Bo | 2022 | Science China Chemistry2022，65，8： | 3 |
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