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bond order Analysis, Packing Ratio, and Electronic Structures of Two Structural Polymorphs Based on Manganese Complexes

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Chinese Journal of Chemistry 2017年第6期35卷 927-930页

作者： Xue-Li Chen Yuexing Zhang Ming-Yuan Zhang Ming-Hua Zeng Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials Ministry-of-Education Key Laboratory fi〉r the Synthesis and Applieation of Organic Functional Molecules School of Chemistry and Chemical Engineering Hubei University Wuhan Hubei 430062 China Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources Guangxi Normal University Guilin Guangxi 541004 China

The bond order and packing ratios in the single-crystal of the two structural polymorphs as well as the detailed electronic structures of the molecular model were studied using density functional theory. The strength of different Mn coordination bonds was analyzed in detail through Mayer bond order. Besides bond length, many other factors such as the orientation of ligand and nature of metal also significantly influence the bond order. Packing ratios cal- culated using cluster model reveals that packing along b direction in Dimer is more favorable than other directions due to the associated interactions of π-π and CI…H when packing in this direction. Electronic structure helps ex- plain the formation of Dimer from monomer or direct forming of Chain from ligand/Cl and metal. This would shed light on further understanding the importance of supramolecular interaction on crystal engineering.

关键词： structural polymorphs manganese bond order cluster model density functional theory

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The Theoretical Study of O_2 Adsorption on NiTi (100) and (110) Surfaces

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Journal of Wuhan University of Technology(Materials Science) 2003年第2期18卷 6-10页

作者：华英杰 Dalian University of Technology

The discrete variational Xα method (DV-Xα) within the framework of density-functional theory was applied to study O 2 molecule adsorption on NiTi (100) and (110) *** bond order and charge distribution between Ti and O atoms for two possible O 2 molecule adsorption ways on NiTi(100) and (110) surfaces were *** is found that the adsorption way for O-O bond perpendicular to NiTi surface is preferred to that for O-O bond parallel to NiTi surface,and O 2 molecule only interacted with one nearest surface titanium atom during the adsorption *** population and the partial density of state analysis show that the interaction between Ti and O atoms is mainly donated by O 2p and Ti 4s electrons on NiTi(110) surface,O 2p and Ti 4s,4p electrons on NiTi(100) surface,*** total density of state analysis shows that NiTi(100) surface is more favorable for O 2 molecule adsorption.

关键词： NiTi alloy surface adsorption bond order discrete variational Xα method

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Density functional study of uranyl （VI） amidoxime complexes

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Chinese Physics B 2012年第9期21卷 179-186页

作者：匙芳廷李鹏熊洁胡胜高涛夏修龙汪小琳 Institute of Nuclear Physics and Chemistry China Academy of Engineering PhysicsMianyang 621900China College of Chemistry Siehuan UniversityChengdu 610064China Institute of Atomic and Molecular Physics Sichuan UniversityChengdu 610065China

Uranyl （VI） amidoxime complexes are investigated using relativistic density functional theory. The equilibrium structures, bond orders, and Mulliken populations of the complexes have been systematically investigated under a generalized gradient approximation （GGA）. Comparison of （acet） uranyl amidoxime complexes （[UO2（AO）n]2-n, 1≤ n≤4） with available experimental data shows an excellent agreement. In addition, the U-O（1）, U-O（3）, C（1）-N（2）, and C（3） N（4） bond lengths of [UO2（CH3AO）4]2- are longer than experimental data by about 0.088, 0.05, 0.1, and 0.056 A. The angles of N（3） O（3）-U, O（2）-N（1）-C（1）, N（3）-C（3）-N（4）, N（4）-C（3） C（4）, and C（4）-C（3）-N（3） are different from each other, which is due to existing interaction between oxygen in uranyl and hydrogen in amino group. This interaction is found to be intra-molecular hydrogen bond. Studies on the bond orders, Mulliken charges, and Mulliken populations demonstrate that uranyl oxo group functions as hydrogen-bond acceptors and H atoms in ligands act as hydrogen-bond donors forming hydrogen bonds within the complex.

关键词： uranyl amidoxime complexes intra-molecular hydrogen bonds bond order Mullikenpopulations

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Natural bond orbital studies on quasi-aromaticity of polyoxoanion (M6O19)Z- （M= Mo, W, Z = 2;M = V, Nb, Z = 8）

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Progress in Natural Science:Materials International 1997年第5期 44-51页

作者：蔡彤,陈志达,王秀珍,黎乐民,卢嘉锡 Department of Chemistry State Key Laboratory of Rare Earth Materials Chemistry and Applications Peking University Beijing 100871 China Department of Chemistry State Key Laboratory of Rare Earth Materials Chemistry and Applications Peking University Beijing 100871 China Department of Chemistry State Key Laboratory of Rare Earth Materials Chemistry and Applications Peking University Beijing 100871 China Department of Chemistry State Key Laboratory of Rare Earth Materials Chemistry and Applications Peking University Beijing 100871 China Fujian Institute of Research on the Structure of Matter State Key Laboratory of Structural Chemistry Chinese Academy of Sciences Fuzhou 350002 China

The natural bond orbitals and McWeeny bond orders for polyoxoanions (M6O19)Z- (M = Mo, W, Z = 2; M = V, Nb, Z = 8) have been calculated in terms of Weinhold' s natural bond orbital theory using DV-SCC-Xa method. It is... 详细信息

关键词： quasi-aromaticity natural bond orbital bond order polyoxoanion.

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