Spectroscopic and Density Functional Theory Studies of 1,10-Phenanthroline, Its Radical Anion, and [Cu(Phen)(PPh_3)_2]~+

Sarah L. Howell; Keith C. Gordon

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Spectroscopic and Density Functional Theory Studies of 1,10-Phenanthroline, Its Radical Anion, and [Cu(Phen)(PPh_3)_2]~+

机译：1,10-菲咯啉，其自由基阴离子和[Cu（Phen）（PPh_3）_2]〜+的光谱和密度泛函理论研究

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The vibrational spectra (Raman and IR) of 1,10-phenanthroline (phen), its perdeuterated analogue (d_8-1,10-phenanthroline, d_8-phen), and the copper(I) complexes [Cu(phen)(PPh_3)_2]~+ and [Cu(d_8-phen)(PPh_3)_2]~+ have been measured. These spectra may be modeled using DFT calculations (B3LYP/6-31G(d)). The calculated structure compares favorably with crystallographic data. The time-resolved resonance Raman spectra of the copper(I) complexes were used to provide spectral signatures of phen~(· -) and d_8-phen~(· -). Geometries and vibrational spectra of the radical anions may be calculated in two ways: first as phen~(· -), which has been previously shown to be a 2B1 state. Calculations with B3LYP require the 6-311+G(d,p) basis set in order to predict this state correctly for the radical anion, rather than the close-lying ~2A_2 state, therefore giving a reasonable prediction of the geometry and spectra. Second, using [Cu(phen~(· -))(PH_3)_2] it is possible to model the radical anion at the B3LYP/6-31G(d) level because the metal center stabilizes the b_1 singly occupied ligand MO. The calculated spectra of [Cu(phen -)(PH_3)_2] and its perdeuterated analogue compare favorably with experimental data for the excited state of the complexes.

机译：1,10-菲咯啉（phen），其氘代类似物（d_8-1,10-菲咯啉，d_8-phen）和铜（I）络合物[Cu（phen）（PPh_3）的振动光谱（拉曼光谱和IR）已测量_2]〜+和[Cu（d_8-phen）（PPh_3）_2]〜+。可以使用DFT计算（B3LYP / 6-31G（d））对这些光谱进行建模。所计算的结构与晶体学数据相比具有优势。铜（I）配合物的时间分辨共振拉曼光谱用于提供phen〜（-）和d_8-phen〜（·-）的光谱特征。自由基阴离子的几何形状和振动光谱可以通过两种方法计算：第一种是phen〜（·-），以前已显示为2B1状态。使用B3LYP进行的计算需要使用6-311 + G（d，p）的基础集，以便正确预测自由基阴离子的状态，而不是接近的〜2A_2状态，因此可以合理预测几何形状和光谱。其次，使用[Cu（phen〜（·-））（PH_3）_2]可以在B3LYP / 6-31G（d）水平上模拟自由基阴离子，因为金属中心稳定了b_1单独占据的配体MO。所计算的[Cu（phen-）（PH_3）_2]及其全氘化类似物的光谱与配合物的激发态实验数据相比具有优势。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第13期|共9页
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Sarah L. Howell; Keith C. Gordon;
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1. Spectroscopic and Density Functional Theory Studies of 1,10-Phenanthroline, Its Radical Anion, and [Cu(Phen)(PPh_3)_2]~+ [J] . Sarah L. Howell, Keith C. Gordon The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第13期

机译：1,10-菲咯啉，其自由基阴离子和[Cu（Phen）（PPh_3）_2]〜+的光谱和密度泛函理论研究
2. Mechanism of Ir(ppy)(2)(N N)(+) (N N=2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline) sensor for F-, CF3COOH, and CH3COO-: Density functional theory and time-dependent density functional theory studies [J] . Liu T, Zhang HX, Zhou X, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第36期

机译：用于F-，CF3COOH和CH3COO-的Ir（ppy）（2）（NN）（+）（NN = 2-苯基-1H-咪唑并[4,5-f] [1,10]菲咯啉）传感器的机理：密度泛函理论和时变密度泛函理论研究
3. Mechanism of Ir(ppy)(2)(N N)(+) (N N=2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline) sensor for F-, CF3COOH, and CH3COO-: Density functional theory and time-dependent density functional theory studies [J] . Liu T, Zhang HX, Zhou X, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第36期

机译：用于F-，CF3COOH和CH3COO-的Ir（ppy）（2）（NN）（+）（NN = 2-苯基-1H-咪唑并[4,5-f] [1,10]菲咯啉）传感器的机理：密度泛函理论和时变密度泛函理论研究
4. Hydrothermal Synthesis and Characterization of the Coordination Polymers with bta =Benzene-1,2,4,5- tetracarboxylate as Bridging Ligand: {Cu(phen)(μ4-bta)1/2· (H2O)}n(phen= 1,10-phenanthroline) [C] . International symposium on solid state chemistry in China amp; 8th Chinese national conference on solid state chemistry and inorganic synthesis : Book of abstracts . 2002

机译：以bta =苯-1,2,4,5-四羧酸苯酯为桥联配体的水热合成和表征：{Cu（phen）（μ4-bta）1/2·（H2O）} n（phen = 1,10-菲咯啉
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机译：M121SeM和C112SeC Azurin中的蓝铜位点的光谱和密度泛函理论研究：Cu-Se与Cu-S键合
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机译：M121SEM和C112SEC Azurin中蓝铜部位的光谱和密度泛函理论研究：Cu-Se与Cu-S粘合

Spectroscopic and Density Functional Theory Studies of 1,10-Phenanthroline, Its Radical Anion, and [Cu(Phen)(PPh_3)_2]~+

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