Study of 7-azaindole in its first four singlet states - art. no. 244320

Catalan J; de Paz JLG

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Study of 7-azaindole in its first four singlet states - art. no. 244320

机译：研究7-氮杂吲哚的前四个单重态-艺术。没有。 244320

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The molecular structure and properties of 7-azaindole in its first four singlet states were studied with a view to improving current understanding of the photophysical behavior of its C-2h dimer. This dimer, which exhibits a double proton transfer via its two hydrogen bonds upon electronic excitation, has for 35 years been used as a model for the photophysical behavior of DNA base pairs. Electronic excitation of 7-azaindole simultaneously increases its acidity and basicity; these changes facilitate a concerted mechanism for the double proton transfer in the dimer. In this work, we found the acidity and basicity changes to occur only in its first pi,pi(*) excited singlet state. (c) 2005 American Institute of Physics.

机译：研究了7-氮杂吲哚在其前四个单重态下的分子结构和性质，以期改善当前对其C-2h二聚体光物理行为的理解。这种二聚体在电子激发时通过其两个氢键表现出双质子转移，已被使用35年作为DNA碱基对的光物理行为模型。 7-氮杂吲哚的电子激发同时增加了其酸度和碱性。这些变化促进了二聚体中双质子转移的协调机制。在这项工作中，我们发现酸度和碱度变化仅在其第一个pi，pi（*）激发单重态发生。（c）2005年美国物理研究所。

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《The Journal of Chemical Physics》 |2005年第24期|共1页
作者
Catalan J; de Paz JLG;
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正文语种 eng
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ELECTRONIC-STRUCTURE; DENSITY; SPECTRA; GAS; EXCHANGE; APPROXIMATION; TEMPERATURE; BASICITY; INDOLE; BASES;

机译：电子结构;密度;光谱;气体;交换;近似;温度;碱性;吲哚;碱;

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1. Study of 7-azaindole in its first four singlet states - art. no. 244320 [J] . Catalan J, de Paz JLG The Journal of Chemical Physics . 2005,第24期

机译：研究7-氮杂吲哚的前四个单重态-艺术。没有。 244320
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3. Coupled-cluster approach for studying the singlet and triplet exciton formation rates in conjugated polymer LED's - art. no. 045208 [J] . Ye A., Shuai Z., Bredas JL. Physical Review, B. Condensed Matter . 2002,第4期

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5. CARBON-13 NMR STUDIES: PART A - PHENALENYL IONS. PART B - 7-AZAINDOLE AND ITS N-METHYL DERIVATIVES [D] . SANKAR, SABAPATHY S. 1980

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8. 7-Azaindole and Its Clusters with Ar, CH4, H2O, NH3, and Alcohols: Molecular Geometry and Nature of the First Excited Singlet Electronic State. [R] . Kim, S. K., Bernstein, E. R. 1989

机译：7-azaindole及其与ar，CH4，H2O，NH3和醇的团簇：分子几何和第一激发单重态电子态的性质。

Study of 7-azaindole in its first four singlet states - art. no. 244320

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