Bis(μ2-2-(dimethylamino)ethoxo-N,O,O)-di(phenolato-O) ditin(II): A high-resolution single-crystal X-ray diffraction and quantum chemical study

Korlyukov A.A.; Khrustalev V.N.; Vologzhanina A.V.; Lyssenko K.A.; Nechaev M.S.; Antipin M.Y.

首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Bis(μ2-2-(dimethylamino)ethoxo-N,O,O)-di(phenolato-O) ditin(II): A high-resolution single-crystal X-ray diffraction and quantum chemical study

【24h】

Bis(μ2-2-(dimethylamino)ethoxo-N,O,O)-di(phenolato-O) ditin(II): A high-resolution single-crystal X-ray diffraction and quantum chemical study

机译：双（μ2-2-（二甲氨基）乙氧基-N，O，O）-二（酚基-O）二锡（II）：高分辨率单晶X射线衍射和量子化学研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Experimental and calculated electron density functions ρ(r) of the title compound in the crystal were obtained. These were compared with ρ(r) for an isolated dimer. Application of the Atoms in Molecules theory allowed the visualization of the electron lone pair (Lp) of tin(II) and the calculation of some bond energies and all atomic charges. The stereochemical activity of the Lp was demonstrated and its volume was estimated to be approximately 10 ?3. The energies of N→Sn and Sn - O bonds were found to be 13-18 and 25-52 kJ mol-1. According to the experimental, AM05-PW and PBE0/6-311G(d,p) calculation data, μ2-2-(dimethylamino)ethoxoate accepts 0.68, 0.45 and 0.40 e from the Sn atom. Using the example of μ2-2-(dimethylamino)ethoxoates and complexes of bis(n-butyl)tin(IV) it was demonstrated that the more screened the Sn atom, the better the catalytic activity of its complex in polyurethane synthesis.

机译：获得了晶体中标题化合物的实验和计算电子密度函数ρ（r）。将它们与ρ（r）进行比较，以获得孤立的二聚体。原子理论在分子理论中的应用使得可视化了锡（II）的电子孤对（Lp），并计算了一些键能和所有原子电荷。证明了Lp的立体化学活性，其体积估计约为10 3。 N→Sn和Sn-O键的能量为13-18和25-52 kJ mol-1。根据实验AM05-PW和PBE0 / 6-311G（d，p）的计算数据，μ2-2-（二甲基氨基）乙氧基化物从Sn原子接受0.68、0.45和0.40 e。以μ2-2-（二甲基氨基）乙氧基化物和双（正丁基）锡（IV）的配合物为例，表明Sn原子的筛选越多，其配合物在聚氨酯合成中的催化活性越好。

著录项

来源
《Acta Crystallographica, Section B. Structural Science》 |2011年第4期|共9页
作者
Korlyukov A.A.; Khrustalev V.N.; Vologzhanina A.V.; Lyssenko K.A.; Nechaev M.S.; Antipin M.Y.;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词
density-functional calculations; high-resolution single-crystal diffraction study; low-valent tin compounds;

机译：密度泛函计算;高分辨率单晶衍射研究;低价锡化合物;

相似文献

外文文献
中文文献
专利

1. Bis(μ2-2-(dimethylamino)ethoxo-N,O,O)-di(phenolato-O) ditin(II): A high-resolution single-crystal X-ray diffraction and quantum chemical study [J] . Korlyukov A.A., Khrustalev V.N., Vologzhanina A.V., Acta Crystallographica, Section B. Structural Science . 2011,第4期

机译：双（μ2-2-（二甲氨基）乙氧基-N，O，O）-二（酚基-O）二锡（II）：高分辨率单晶X射线衍射和量子化学研究
2. STRUCTURAL AND QUANTUM CHEMICAL STUDY OF BI-5(3+) AND ISOELECTRONIC MAIN-GROUP METAL CLUSTERS - THE CRYSTAL STRUCTURE OF PENTABISMUTH(3+) TETRACHLOROGALLATE(III) REFINED FROM X-RAY POWDER DIFFRACTION DATA AND SYNTHETIC ATTEMPTS ON ITS ANTIMONY ANALOG [J] . Ulvenlund S., Bengtssonkloo L., Stahl K. Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1996,第1期

机译：BI-5（3+）和等电子主团簇的结构和量子化学研究-由X射线粉末衍射数据和模拟合成的尝试确定的五溴（5+）四氟甲酸酯（III）的晶体结构
3. X-ray diffraction, Hirshfeld surface, local and global chemical activity studies of a Bis{(E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenolato-N,O-}copper(II) complex [J] . Journal of Molecular Structure . 2020,第期

机译：X射线衍射，HIRSHFELD表面，局部和全球化学活性研究BIS {（E）-2,4-二叔丁基-6-（（3-碘-4-甲基苯基咪唑氨基）甲基）苯酚-N， O-}铜（II）复合物
4. High-resolution x-ray diffraction analysis of thin III-V layers and quantum wires (Invited Paper) [C] . Leander Tapfer, Centro Nazionale Ricerca e Sviluppo Materiali, Mesagne, Spectroscopic Characterization Techniques for Semiconductor Technology IV . 1992

机译：薄III-V层和量子线的高分辨率X射线衍射分析（邀请论文）
5. Neutron scattering and high-resolution synchrotron X-ray diffraction study of disordered perovskite crystals. [D] . La-Orauttapong, Duangmanee. 2003

机译：无序钙钛矿晶体的中子散射和高分辨率同步辐射X射线衍射研究。
6. Iron(II) and copper(II) paratungstates B: a single-crystal X-ray diffraction study [O] . Nadiia I. Gumerova, Anatolie Dobrov, Alexander Roller, -1

机译：铁（II）和铜（II）仲钨酸盐B：单晶X射线衍射研究
7. Square Planar versus Tetrahedral NiS4 Cores in the Coordination Spheres of (HMB)Ru(II) and Cp*Ru(III) and a Related CuS4 Complex. Synthetic, Single-Crystal X-ray Diffraction, and Magnetic Studies {HMB = h6-C6Me6 and Cp* = h5-C5Me5} [O] . -1

机译：方形平面在（HMB）Ru（II）和CP * Ru（III）和CP * Ru（III）和相关的CUS4复合物中的四面体NIS4核。合成，单晶X射线衍射和磁性研究{HMB = H6-C6ME6和CP * = H5-C5ME5}
8. High-Resolution Electron-Energy-Loss Spectroscopy and Photoelectron-Diffraction Studies of the Geometric Structure of Adsorbates on Single-Crystal Metal Surfaces [R] . Rosenblatt, D. H. 1982

机译：单晶金属表面吸附物几何结构的高分辨率电子能量损失光谱和光电子衍射研究

Bis(μ2-2-(dimethylamino)ethoxo-N,O,O)-di(phenolato-O) ditin(II): A high-resolution single-crystal X-ray diffraction and quantum chemical study

摘要

著录项

相似文献

相关主题

期刊订阅