电子密度拓扑分析理论方法的拓展研究

21373075
2013
B0301.化学理论与方法
孟令鹏
面上项目
教授
河北师范大学
80万元
电子定域函数;化学键;分子中的原子;电子密度拓扑分析;拓扑指标
2014-01-01到2017-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Regulatory factors and the nature of Cu⋯Cu interaction in copper(I) complexes with NHC and NHCP ligands: a theoretical assessment 期刊论文 Lu Feifei;Li Xiaoyan;Zeng Yanli;Zhang Xueying;Meng Lingpeng
2 Ground and Excited-State Electronic Structure of Sandwich Compounds Cp2(ME)2 Contain (ME)2 Four-Membered Ring (Cp=C5H5; M=Ni, Pd, Pt; E = O, S, Se, Te) 期刊论文 Xiaowei Han;Jiao Lv;Lingpeng Meng;Qingzhong Li;Xiaoyan Li
3 Theoretical study on the Metal-Metal Bonds and Aromaticity of [M2(NHCHNH)3]2(μ-E)2 (E=O, S; M=Nb, Mo, Tc, Ru, Rh) 会议论文 Xiuli Yan;Lingpeng Meng;Shijun Zheng;Xiaoyan Li
4 Insight into the pseudo π-hole interactions in the M3H6 ⋯(NCF)(n) (M = C, Si, Ge, Sn, Pb; n=1, 2, 3) complexes 期刊论文 Li Wei;Zeng Yanli;Li Xiaoyan;Sun Zheng;Meng Lingpeng
5 Nature of Non-nuclear (3, -3) π-attractor and π-bonding: Theoretical Analysis on π-electron Density 期刊论文 Jiao Lv;Lihua Yang;Zheng Sun;Lingpeng Meng;Xiaoyan Li
6 Comparative Studies on Group III σ-Hole and π-Hole Interactions 期刊论文 Gao Lei;Zeng Yanli;Zhang Xueying;Meng Lingpeng
7 Metal-metal bonding and aromaticity in [M-2(NHCHNH)(3)](2) (μ-E)(2) (E=O, S; M=Nb, Mo, Tc, Ru, Rh) 期刊论文 Yan Xiuli;Meng Lingpeng;Sun Zheng;Li Xiaoyan
8 几种典型芳烃杂环配体对双Pd三联苯配合物结构和性质的影响 期刊论文 闫秀丽;张雪英;孟令鹏;李晓艳
9 The cooperativity between the σ-hole and π-hole interactions in the ClO⋯XONO2/XONO⋯NH3 (X = Cl, Br, I) complexes 期刊论文 Lang Ting;Li Xiaoyan;Meng Lingpeng;Zheng Shijun;Zeng Yanli
10 分子间Br∙∙∙O卤键的理论研究 会议论文 齐天圆;曾艳丽;默丽欣;孟令鹏
11 The enhancing effects of group V σ-hole interactions on the F⋯O halogen bond 期刊论文 Li Wei;Zeng Yanli;Zhang Xueying;Zheng Shijun;Meng Lingpeng
12 Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions 期刊论文 Runtian Chu;Xueying Zhang;Lingpeng Meng;Yanli Zeng
13 Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li) 期刊论文 Liu Lixun;Meng Lingpeng;Zhang Xueying;Zeng Yanli
14 Chalcogen- and halogen-bonds involving SX2 (X = F, Cl, and Br) with formaldehyde 期刊论文 Mo Lixin;Zeng Yanli;Li Xiaoyan;Zhang Xueying;Meng Lingpeng
15 Improvement in dehydrogenation performance of Mg(BH4)2·2NH3 doped with transition metal: First-principles investigation 期刊论文 Shasha Zhao;Baoen Xu;Nannan Sun;Zheng Sun;Yanli Zeng;Lingpeng Meng
16 N⋯I Halogen Bonding Interactions: Influence of Lewis Bases on Their Strength and Characters 期刊论文 Han Na;Zeng Yanli;Sun Cuihong;Li Xiaoyan;Sun Zheng;Meng Lingpeng
17 Effects of Mg and Al doping on the electronic structure and dehydrogenation of LiBH4·NH3 期刊论文 Peisi Zhang;Baoen Xu;Xiaoyan Li;Yanli Zeng;Lingpeng Meng
18 Nature of the M–M bonding (M=Cr, Mo, and W) in [CpM(CO)3]2: Covalent single bond or noncovalent interaction? 期刊论文 Xiayan Zhang;Decheng Meng;Xiaoyan Li;Lingpeng Meng;Zheng Sun
19 Bonding analysis of the donor-acceptor sandwiches CpE-MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η(5)-C5H5) 期刊论文 Huo Suhong;Meng Decheng;Zhang Xiayan;Meng Lingpeng;Li Xiaoyan
20 Influence of Cr/Zr doping on the electronic structure and hydrogen storage properties of the Mg2Ni (010) surface: A first principles study 期刊论文 Xu Baoen;Li Mingyue;Li Xiaoyan;Zhang Peisi;Meng Lingpeng
21 Halogen Bond and Chalcogen Bond in Complexes Involving SX2 (X = F, Cl, and Br) 会议论文 L.P. Meng;L.X. Mo;Y.L. Zeng;X.Y. Li
22 Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2 期刊论文 Lu Bo;Zhang Xueying;Meng Lingpeng;Zeng Yanli
23 The enhancing effects of molecule X (X = PH2Cl, SHCl, ClCl) on chalcogen–chalcogen interactions in cyclic trimers Y⋯Y⋯X (Y = SHCl, SeHCl) 期刊论文 Lixin Mo;Yanli Zeng;Xiaoyan Li;Lingpeng Meng
24 Dinuclear first-row transition metal-(C8Me6)(2) complexes: metal-metal and metal-ligand bonds determined by the d electron configuration of the metal atom 期刊论文 Yan Xiuli;Li Xiaoyan;Sun Zheng;Li Qingzhong;Meng Lingpeng
25 Mechanism and kinetics for the reactions of methacrolein and methyl vinyl ketone with HO2 radical 期刊论文 Sun Cuihong;Zeng Yanli;Xu Baoen;Meng Lingpeng
26 Enhancing effects of hydrogen/halogen bonds on σ-hole interactions involving ylide 期刊论文 Ji Jiannan;Meng Decheng;Zhang Xueying;Meng Lingpeng;Zeng Yanli
27 Influence of titanium and nickel dopants on the dehydrogenation properties of Mg(AlH4)(2): Electronic structure mechanisms 期刊论文 Xu Baoen;Sun Cuihong;Li Xiaoyan;Zeng Yanli;Zhang Xueying;Meng Lingpeng
28 Beyond Halogen bonding: Group III σ-hole Interactions and Ylide-containing σ-hole Interactions 会议论文 Y.L. Zeng;X.Y. Zhang;X.Y. Li;L.P. Meng
29 Enhancing σ/π-type copper(I)⋯thiophene interactions by metal doping (metal = Li, Na, K, Ca, Sc) 期刊论文 Zhang Xiayan;Li Xiaoyan;Zeng Yanli;Zheng Shijun;Meng Lingpeng
30 Theoretical studies on the interaction of S∙∙∙S bond 会议论文 Nan Yan;Yanli Zeng;Xiaoyan Li;Lingpeng Meng
31 Influences of Al, Ti and Nb doping on the structure and hydrogen storage property of Mg(BH4)2(001) surface – A theoretical study 期刊论文 Nannan Sun;Baoen Xu;Shasha Zhao;Zheng Sun;Xiaoyan Li;Lingpeng Meng
32 The competition of Y⋯O and X⋯N halogen bonds to enhance the group V σ-hole interaction in the NCY⋯O=PH(3)⋯NCX and O=PH3⋯NCX⋯NCY (X, Y=F, Cl, and Br) complexes 期刊论文 Li Wei;Zeng Yanli;Li Xiaoyan;Sun Zheng;Meng Lingpeng
33 The S∙∙∙O and S∙∙∙S noncovalent interaction 会议论文 Lixin Mo;Yan li Zeng;Xiaoyan Li;Lingpeng Meng
34 Comparison Se-Se bond in SeHC⋯SeHCl and cyclic SeHCl⋯SeHCl⋯X (X=SHCl, ClCl, SeHCl, BrCl) complexes 会议论文 Lixin. Mo;Yanli Zeng;Xiaoyan Li;Lingpeng Meng
35 The Influence of Lewis Bases on the N∙∙∙I Halogen Bonding 会议论文 L.P. Meng;Y.L. Zeng;N. Han;X.Y. Li
36 Comparison Se-Se bond in SeHCl⋯SeHCl and cyclic SeHCl⋯SeHCl⋯X (X=SHCl, ClCl, SeHCl, BrCl) complexes 会议论文 Bo Lu;Wei Li;Lingpeng Meng;Yanli Zeng
37 First-principles study of hydrogen desorption fromthe Mg(AlH4)2 (110) surface doped by Ti/Zr 会议论文 Baoen Xu;Xiaoyan Li;Yanli Zeng;Lingpeng Meng
38 Understanding the Properties of Inorganic Benzenes Based on π-Electron Densities 期刊论文 Wu Wenjie;Li Xiaoyan;Meng Lingpeng;Zheng Shijun;Zeng Yanli
39 Intriguing E⋯E' bonding in [Nap(EPh)(E'Ph)].+ (E, E'=O, S, Se, Te) 期刊论文 Wang Weihua;Sun Zheng;Meng Lingpeng;Li Xiaoyan
40 Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes 期刊论文 Lang Ting;Zhang Xueying;Meng Lingpeng;Zeng Yanli
41 Influences of the substituents on the M-M bonding in Cp4Al4 and Cp2M2X2 (M = B, Al, Ga; Cp = C5H5, X = halogen) 期刊论文 Lu Feifei;Li Xiaoyan;Sun Zheng;Zeng Yanli;Meng Lingpeng
42 分子间P∙∙∙N作用的理论研究 会议论文 王云;曾艳丽;默丽欣;孟令鹏
43 The Influence of Lewis Bases on the N∙∙∙I Halogen Bonding 会议论文 L.P. Meng;Y.L. Zeng;N. Han;X.Y. Li
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