Electron delocalization in the S_1 and T_1 metal-to-ligand charge transfer states of tra/75-substituted metal quadruply bonded complexes

Brian G. Alberding; Malcolm H. Chisholm; Judith C. Gallucci; Yagnaseni Ghosh; Terry L. Gustafson

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Electron delocalization in the S_1 and T_1 metal-to-ligand charge transfer states of tra/75-substituted metal quadruply bonded complexes

机译：tra / 75取代的金属四重键复合物在S_1和T_1金属到配体的电荷转移态中的电子离域

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摘要

The singlet S_1 and triplet T_1 photoexcited states of the compounds containing MM quadruple bonds trans-M_2(T~iPB)_2(O_2CC_6H_4-4-CN))2, where T'PB = 2,4,6-triisopropylbenzoate and M = Mo (I) or M = W (I'), and frans-M_2(O_2CMe)_2((N[~ i Pr])_2CC = CC_6H_5)_2, where M = Mo (II) and M = W (II'). have been investigated by a variety of spectro-scopic techniques including femtosecond time-resolved infrared spectroscopy. The singlet states are shown to be delocalized me-tal-to-ligand charge transfer (MLCT) states for I and I' but localized for II and II' involving the cyanobenzoate or amidinate ligands, respectively. The triplet states are MoMoδδ~* for both I and II but delocalized ~3MLCT for I' and localized ~3MLCT for II'. These differences arise from consideration of the relative orbital energies of the M_2δ or M_2δ~* and the ligand π~* as well as the magnitudes of orbital overlap.

机译：含MM四重键反式M_2（T〜iPB）_2（O_2CC_6H_4-4-CN））2的化合物的单重态S_1和三重态T_1光激发态，其中T'PB = 2,4,6-三异丙基苯甲酸酯，M = Mo （I）或M = W（I'），以及frans-M_2（O_2CMe）_2（（N [〜i Pr]）_ 2CC = CC_6H_5）_2，其中M = Mo（II）和M = W（II'）。已经通过包括飞秒时间分辨红外光谱在内的各种光谱技术进行了研究。单线态显示出对于I和I'是离域的金属到配体的电荷转移（MLCT）状态，但是对于涉及氰基苯甲酸酯或a基配体的II和II'而言则是局部的。对于I和II，三重态均为MoMoδδ〜*，但对于I'，三态状态为离域〜3MLCT，对于II'，为三聚态。这些差异是由于考虑了M_2δ或M_2δ〜*与配体π〜*的相对轨道能量以及轨道重叠的大小而引起的。

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来源
《Proceedings of the National Academy of Sciences of the United States of America》 |2011年第20期|p.8152-8156|共5页
作者
Brian G. Alberding; Malcolm H. Chisholm; Judith C. Gallucci; Yagnaseni Ghosh; Terry L. Gustafson;
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作者单位

Department of Chemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210-1185;

Department of Chemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210-1185;

Department of Chemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210-1185;

Department of Chemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210-1185;

Department of Chemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210-1185;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种 eng
中图分类
关键词
excited state mixed valency; vibrational spectroscopy; potential energy surface; cyano group; ethynyl group;

机译：激发态混合价;振动光谱势能面氰基;乙炔基;

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1. Photophysical properties of MM quadruply bonded complexes (M = Mo, W) supported by carboxylate ligands: Charge delocalization and dynamics in S_1 and T_1 states [J] . Alberding B.G., Brown-Xu S.E., Chisholm M.H., Dalton transactions: An international journal of inorganic chemistry . 2012,第42期

机译：羧酸盐配体支持的MM四重键合配合物（M = Mo，W）的光物理性质：S_1和T_1状态下的电荷离域和动力学
2. Synthesis and characterization of trans-M_2(TiPB) _2(O_2C-CHCH-2-C_4H_3S)_2 (M = Mo or W) and comments on the metal-to-ligand charge transfer bands in MM quadruply bonded complexes of the type trans-M_2(TiPB) _2L_2, where TiPB = 2,4,6-triisopropylbenzoate [J] . Alberding B.G., Chisholm M.H., Lear B.J., Dalton transactions: An international journal of inorganic chemistry . 2011,第40期

机译：反式M_2（TiPB）_2（O_2C-CHCH-2-C_4H_3S）_2（M = Mo或W）的合成和表征，以及关于反式M型四键结合配合物中金属对配体的电荷转移带的评论。 M_2（TiPB）_2L_2，其中TiPB = 2,4,6-三异丙基苯甲酸酯
3. INFLUENCE OF ELECTRONIC DELOCALIZATION IN METAL-TO-LIGAND CHARGE TRANSFER EXCITED STATES [J] . Strouse GF., Duesing R., Boyde S., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1995,第2期

机译：电子去离子化对金属-配体电荷转移激发态的影响
4. Probing metal-to-ligand charge transfer transitions in ruthenium complexes by quantitative two-photon absorption spectroscopy [C] . Charles W. Stark, Matt Rammo, Juri Pahapill, Conference on organic photonic materials and devices . 2018

机译：用定量双光子吸收光谱法探测钌配合物中金属到配体的电荷转移跃迁
5. On the nature of the electronic structure of metal-metal quadruply bonded complexes. [D] . D'Acchioli, Jason S. 2005

机译：关于金属-金属四键结合配合物的电子结构的性质。
6. Electron delocalization in the S1 and T1 metal-to-ligand charge transfer states of trans-substituted metal quadruply bonded complexes [O] . Brian G. Alberding, Malcolm H. Chisholm, Judith C. Gallucci, 2011

机译：反式取代的四重金属配合物在S1和T1的金属到配体的电荷转移态中的电子离域
7. Electron delocalization in the S1 and T1 metal-to-ligand charge transfer states of trans-substituted metal quadruply bonded complexes [O] . Alberding, Brian G., Chisholm, Malcolm H., Gallucci, Judith C., 2011

机译：反式取代的四重金属配合物在S1和T1的金属到配体的电荷转移态中的电子离域
8. Solvent Dependence of Metal-to-Ligand Charge-Transfer Transitions. Evidence for Initial Electron Localization in MLCT Excited States of 2,2'-Bipyridine Complexes of Ru(II) And Os(II) [R] . Kober, E. M., Sullivan, B. P., Meyer, T. J. 1983

机译：金属与配体电荷转移跃迁的溶剂依赖性。 Ru（II）和Os（II）2,2'-联吡啶配合物mLCT激发态初始电子定位的证据

Electron delocalization in the S_1 and T_1 metal-to-ligand charge transfer states of tra/75-substituted metal quadruply bonded complexes

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