Equilibrium geometries and electronic structure calculations of divalent lead Pb(II) complexes with paramagnetic organic ligands

机译：具有顺磁性有机配体的二价铅Pb（II）配合物的平衡几何构型和电子结构计算

获取原文

获取原文并翻译 | 示例

页面导航

摘要
著录项
相似文献
相关主题

摘要

During the past several decades enormous effort has been dedicated to experimental and theoretical studies of metal-radical organic complexes. Equilibrium geometries and electron energy structure of divalent lead Pb(n) complexes with ortho-semiquinone radicals have been calculated by generalized gradient approximation method (GGA) within density functional theory (DFT). Optical absorption spectra were calculated within random phase approximation (independent particles picture). Predicted substantial modification of the absorption spectra in visible infrared regions is attributed to the atomic configuration changes and to modifications of electronic energy due to the metal-radical coupling. The results of the calculations are discussed in comparison with available experimental data on electron spin resonance spectra of Pb(II) with paramagnetic ortho-semiquinone ligands.

机译：在过去的几十年中，人们一直致力于金属自由基有机配合物的实验和理论研究。在密度泛函理论（DFT）内，采用广义梯度近似法（GGA），计算了具有邻半醌自由基的二价铅Pb（n）配合物的平衡几何构型和电子能结构。在随机相位近似（独立粒子图片）内计算光吸收光谱。可见红外区域吸收光谱的预计大幅变化归因于原子构型的变化以及归因于金属-自由基耦合的电子能量的变化。将计算结果与具有顺磁性邻半醌配体的Pb（II）的电子自旋共振谱的可用实验数据进行比较，讨论了计算结果。

著录项

来源
《Photonic Metamaterials; Proceedings of SPIE-The International Society for Optical Engineering; vol.6638》|2007年|P.23.1-23.10|共10页
会议地点 San DiegoCA(US)
作者
Heng Li; Ramatoulie Bah; Rakhim Rakhimov; Vladimir I. Gavrilenko;
展开▼
作者单位

Center for Materials Research, Norfolk State University, 700 Park Avenue, Norfolk, VA 23504;

展开▼
会议组织
原文格式 PDF
正文语种 eng
中图分类光学;
关键词
optical absorption; metal-radical complexes; first principle theory;

机译：光吸收;金属-自由基配合物;第一原理理论;

相似文献

外文文献
中文文献
专利

1. Oxalato-bridged oligonuclear complexes of cadmium(II)/lead(II) with bipyridine coligands: Synthesis, crystal structure, electronic spectra, density functional theory calculation and effect of organic compounds on the fluorescence property [J] . Apurba Bhunia, Ennio Zangrando, Soumen Mistri, Inorganica Chimica Acta . 2014,第Pta2期

机译：镉（II）/铅（II）与联吡啶大分子的草酸酯桥连的寡核配合物：合成，晶体结构，电子光谱，密度泛函理论计算以及有机化合物对荧光性质的影响
2. Divalent tin and lead complexes of a bulky salen ligand: the syntheses and structures of (Salen~(Bu~t, Me))Sn and (Salen~(Bu~t, Me))Pb [J] . Matthew C. Kuchta, Juliet M. Hahn, Gerard Parkin Journal of the Chemical Society, Dalton Transactions. Inorganic Chemistry . 1999,第20期

机译：大型塞伦配体的二价锡和铅配合物：（Salen〜（Bu〜t，Me））Sn和（Salen〜（Bu〜t，Me））Pb的合成和结构
3. Determination of Ligand-Field Parameters and f-Electronic Structures of Hetero-Dinuclear Phthalocyanine Complexes with a Diamagnetic Yttrium(III) and a Paramagnetic Trivalent Lanthanide Ion [J] . Naoto Ishikawa, Tomochika Iino, Youkoh Kaizu The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第41期

机译：具有反磁性钇（III）和顺磁性三价镧系离子的杂双核酞菁配合物的配体场参数和f电子结构的确定
4. Equilibrium geometries and electronic structure calculations of divalent lead Pb(II) complexes with paramagnetic organic ligands [C] . Heng Li, Ramatoulie Bah, Rakhim Rakhimov, Conference on Photonic Metamaterials . 2007

机译：具有顺磁性有机配体的二价铅Pb（II）配合物的平衡几何形状和电子结构计算
5. PROTON MAGNETIC RESONANCE STUDIES OF SOLUTION STRUCTURE, LIGAND CONFORMATION, AND COORDINATION DYNAMICS OF PARAMAGNETIC NICKEL(II) COMPLEXES. [D] . YOUNG, DONALD CHARLES. 1971

机译：顺磁性镍（II）配合物的溶液结构，配体构型和配位动力学的质子磁共振研究。
6. Reaction of Pb(II) and Zn(II) with Ethyl LinoleateTo Form Structured Hybrid Inorganic–Organic Complexes: A Modelfor Degradation in Historic Paint Films [O] . MargaretG. MacDonald, §, Michael R. Palmer, 2016

机译：Pb（II）和Zn（II）与亚油酸乙酯的反应形成结构化的混合无机-有机配合物：一种模型降解历史漆膜
7. Paramagnetic Cobalt(III) Complexes with Organic Ligands. IX. The Preparation and Properties of Paramagnetic Tetraammine(5-nitrosalicylideneaminato)cobalt(III) Complexes [O] . Yoshihisa Yamamoto, Eiko Toyota 1986

机译：具有有机配体的顺磁钴（III）复合物。 IX。顺磁四局部（5-硝基水杨酰基氨基氨基氨基甲酸钴（III）配合物的制备及性能
8. Ligand K-edge x-ray adsorption spectroscopic studies of the electronic structure of inorganic model complexes and metalloprotein active sites [R] . Shadle, S. E. 1994

机译：配体K-edge X射线吸收光谱研究了无机模型配合物和金属蛋白活性位点的电子结构

Equilibrium geometries and electronic structure calculations of divalent lead Pb(II) complexes with paramagnetic organic ligands

摘要

著录项

相似文献

相关主题

期刊订阅