Electronic structures of organometallic complexes of F elements. 78 ~([1])Supplementary information of polarized raman spectra of oriented single crystals and model calculations on the basis of density functional theory for assigning the vibrational spectra of decamethylosmocene

Reddmann H.; Prosenc M.H.; Amberger H.-D.

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Electronic structures of organometallic complexes of F elements. 78 ~([1])Supplementary information of polarized raman spectra of oriented single crystals and model calculations on the basis of density functional theory for assigning the vibrational spectra of decamethylosmocene

机译：F元素的有机金属配合物的电子结构。 78〜（[1]）定向单晶极化拉曼光谱的补充信息和基于密度泛函理论的十甲基茂金属振动光谱的模型计算

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The far and mid infrared (FIR/MIR) spectra of powdered Os(?· ~5-C _5Me _5) _2 (OsCp* _2) as well as the polarized Raman spectra of an oriented single crystal (where the two molecules of D 5h symmetry in the unit cell are uniformly oriented) have been recorded. The latter allow the assignment of the observed Raman lines to irreducible representations (irreps) which agree well with the predictions of a calculation applying density functional theory. This finding suggests additional correlation of the observed (unpolarized) bands in the FIR/MIR spectra with the calculated wavenumbers (and their irreps) of IR active normal modes. Neglecting ?CH vibrations an r.m.s. deviation of 15.8 cm -1 for 40 assignments (Raman and IR) could be achieved. Skeletal and intra-ligand vibrations could be identified and a number of previous assignments of the latter had to be revised. Because of mixing with skeletal modes some of the low frequency intra-ligand vibrations display a noticeable dependence on the mass of the central atom which prevents the direct transfer of the identified γCCH _3 and βCCH _3 normal modes from MCp* _2 (M = Fe, Ru, Os) to LnCp* _3 (Ln = La, Ce, Pr, Nd, Sm) complexes.

机译：粉末状Os（？~~ 5-C _5Me _5）_2（OsCp * _2）的远红外和中红外（FIR / MIR）光谱以及取向单晶的极化拉曼光谱（其中两个D 5h分子已记录了晶胞中的对称对称性。后者允许将观察到的拉曼线分配给不可约表示（irreps），这与应用密度泛函理论的计算预测非常吻合。这一发现表明，在FIR / MIR光谱中观察到的（非极化）谱带与IR活动正常模式的计算波数（及其irreps）具有其他相关性。忽略？CH振动的r.m.s. 40个作业（拉曼和红外）的偏差为15.8 cm -1。可以识别骨骼振动和配体内部振动，并且必须修改后者的许多先前分配。由于与骨架模式混合，某些低频内配体振动显示出对中心原子质量的显着依赖性，这阻止了所识别的γCCH_3和βCCH_3正常模式直接从MCp * _2（M = Fe， Ru，Os）到LnCp * _3（Ln = La，Ce，Pr，Nd，Sm）络合物。

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《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2012年第5期|共7页
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Reddmann H.; Prosenc M.H.; Amberger H.-D.;
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中图分类化学;
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Cyclopentadienyl ligands (substituted); Density functional calculations; FIR/MIR spectra of pellets; Osmium; Polarized Raman spectra of an oriented single crystal;

机译：环戊二烯基配位体（取代）;密度泛函计算;颗粒的FIR / MIR光谱;O;取向单晶的极化拉曼光谱;

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1. Electronic structures of organometallic complexes of F elements. 78 ~([1])Supplementary information of polarized raman spectra of oriented single crystals and model calculations on the basis of density functional theory for assigning the vibrational spectra of decamethylosmocene [J] . Reddmann H., Prosenc M.H., Amberger H.-D. Zeitschrift fur Anorganische und Allgemeine Chemie . 2012,第5期

机译：F元素的有机金属配合物的电子结构。 78〜（[1]）定向单晶极化拉曼光谱的补充信息和基于密度泛函理论的十甲基茂金属振动光谱的模型计算
2. Electronic structures of organometallic complexes of f elements LXXXIII: First comparison of experimental and calculated (on the basis of density functional theory) polarized Raman spectra of an oriented organometallic single crystal: Tris(pentamethylcyclopentadienyl)lanthanum [J] . Amberger Hanns-Dieter, Reddmann Hauke, Mueller Thomas J., Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2014,第Null期

机译：f元素LXXXIII的有机金属配合物的电子结构：取向有机金属单晶三（五甲基环戊二烯基）镧的实验和计算（根据密度泛函理论）的极化拉曼光谱的第一次比较
3. Electronic structures of organometallic complexes of f elements. 80 ~([1]) is it possible to identify the stretching and tilting modes of the pseudo trigonal planar La(η~5-C_5H_5) _3 Moiety in the Vibrational Spectra of [La(η5-C 5H5)3(NCCH3)2] without the aid of model calculations on the basis of the density functional theory? [J] . Amberger H.-D., Reddmann H. Zeitschrift fur Anorganische und Allgemeine Chemie . 2013,第1期

机译：f元素的有机金属配合物的电子结构。 80〜（[1]）可以识别[La（η5-C5H5）3（NCCH3）2的振动光谱中的伪三角平面La（η〜5-C_5H_5）_3部分的拉伸和倾斜模式。 ]无需借助基于密度泛函理论的模型计算？
4. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory [C] . L. Huang, S. G. Lambrakos, A. Shabaev, Algorithms and Technologies for Multispectral, Hyperspectral, and Ultraspectral Imagery XXII . 2016

机译：密度泛函理论计算砷-水配合物的振动和电子激发态吸收光谱
5. Density functional theory analysis of structure and vibrational spectra of nickel octaethylporphyrin. [D] . Stoll, Lindy Katharine. 2002

机译：八乙基卟啉镍的结构和振动光谱的密度泛函理论分析。
6. Polarized Raman spectra of oriented fibers of A DNA and B DNA: anisotropic and isotropic local Raman tensors of base and backbone vibrations. [O] . G J Thomas Jr, J M Benevides, S A Overman, 1995

机译：A DNA和B DNA定向纤维的偏振拉曼光谱：基础和骨架振动的各向异性和各向同性局部拉曼张量。
7. CH₂ Scissor and Twist Vibrations of Liquid Polyethylene Glycol——Raman Spectra and Density Functional Theory Calculations [O] . Lei HAN, Li PENG, Ling-Yun CAI, 2017

机译：液聚乙二醇 - 拉曼光谱和密度泛函理论计算的CH _{2 剪刀和扭曲振动}
8. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory. [R] . Huang, L., Lambrakos, S. G., Shabaev, A., 2016

机译：用密度泛函理论计算砷 - 水配合物的振动和电子激发态吸收光谱。

Electronic structures of organometallic complexes of F elements. 78 ~([1])Supplementary information of polarized raman spectra of oriented single crystals and model calculations on the basis of density functional theory for assigning the vibrational spectra of decamethylosmocene

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