Relevant bibliographies by topics / Fe(bpy)3(PF6)2

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Academic literature on the topic 'Fe(bpy)3(PF6)2'

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Published: 4 June 2021
Last updated: 4 February 2022

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Journal articles on the topic "Fe(bpy)3(PF6)2"

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Hoshikawa, Ryusei, Kosuke Yoshida, Ryoji Mitsuhashi, Masahiro Mikuriya, Takashi Okuno, and Hiroshi Sakiyama. "Structure Controlling Factors of Oxido-Bridged Dinuclear Iron(III) Complexes." Molecules 26, no. 4 (February 8, 2021): 897. http://dx.doi.org/10.3390/molecules26040897.

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Oxido bridges commonly form between iron(III) ions, but their bond angles and symmetry vary with the circumstances. A large number of oxido-bridged dinuclear iron(III) complexes have been structurally characterized. Some of them belong to the C2 point group, possessing bent Fe–O–Fe bonds, while some others belong to the Ci symmetry, possessing the linear Fe–O–Fe bonds. The question in this study is what determines the structures and symmetry of oxido-bridged dinuclear iron(III) complexes. In order to gain further insights, three oxido-bridged dinuclear iron(III) complexes were newly prepared with 2,2′-bipyridine (bpy) and 1,10-phenanthroline (phen) ligands: [Fe2OCl2(bpy)4][PF6]2 (1), [Fe2O(NO3)2(bpy)4][PF6]2·0.6MeCN·0.2(2-PrOH) (2), and [Fe2OCl2(phen)4][PF6]2·MeCN·0.5H2O (3). The crystal structures of 1, 2, and 3 were determined by the single-crystal X-ray diffraction method, and all of them were found to have the bent Fe–O–Fe bonds. Judging from the crystal structure, some intramolecular interligand hydrogen bonds were found to play an important role in fixing the structures. Additional density functional theory (DFT) calculations were conducted, also for a related oxido-bridged dinuclear iron(III) complex with a linear Fe–O–Fe bond. We conclude that the Fe–O–Fe bridge tends to bend like a water molecule, but is often stretched by interligand steric repulsion, and that the structures are mainly controlled by the intramolecular interligand interactions.
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Tang, Li-Hua, Mao-Ling Cheng, Zhe Qian, Ai-Quan Jia, and Qian-Feng Zhang. "Heteroleptic ruthenium(II) 2,2′-bipyridine complexes incorporating substituted pyrazol-1-yl-pyridazine ancillaries." Zeitschrift für Naturforschung B 75, no. 4 (April 28, 2020): 383–91. http://dx.doi.org/10.1515/znb-2019-0233.

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AbstractCondensation of 3,6-dichloropyridazine or 3,6-dichloro-4,5-dimethyl- pyridazine with 3-methyl-1H-pyrazole or 4-methyl-1H-pyrazole with the assistance of sodium metal in tetrahydrofuran at reflux afforded three 3,6-bis(pyrazolyl)- pyridazine-type ligands: 3,6-bis(3-methylpyrazolyl)pyridazine (L1), 3,6-bis(4-methyl- pyrazolyl)pyridazine (L2) and 4,5-dimethyl-3,6-bis(4-methylpyrazolyl)pyridazine (L3). Reactions of cis-[RuCl2(bpy)2] · 2H2O (bpy = 2,2′-bipyridine) and L1, L2 or L3 in the presence of NH4PF6 produced the heteroleptic cationic ruthenium(II) complexes [Ru(L1)(bpy)2](PF6)2 (1), [Ru(L2)(bpy)2](PF6)2 (2) and [Ru(L3)(bpy)2](PF6)2 (3), respectively. The three complexes have been characterized by UV/Vis and luminescence spectroscopy. The crystal structures of 1 · EtOH, 2 · EtOH and 3 have been determined by single-crystal X-ray diffraction.
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Luis, Ena T., Graham E. Ball, Alyssa Gilbert, Hasti Iranmanesh, Connor W. Newdick, and Jonathon E. Beves. "Efficient microwave-assisted synthesis and characterization of key ruthenium(II) polypyridyl complexes [Ru(bpy)3](PF6)2, [Ru(phen)3](PF6)2, [Ru(bpy)2(phen)](PF6)2 and [Ru(phen)2(bpy)](PF6)2." Journal of Coordination Chemistry 69, no. 11-13 (June 19, 2016): 1686–94. http://dx.doi.org/10.1080/00958972.2016.1194404.

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Marchenko, Nataliia, Pascal G. Lacroix, Valerii Bukhanko, Marine Tassé, Carine Duhayon, Martial Boggio-Pasqua, and Isabelle Malfant. "Multistep Photochemical Reactions of Polypyridine-Based Ruthenium Nitrosyl Complexes in Dimethylsulfoxide." Molecules 25, no. 9 (May 8, 2020): 2205. http://dx.doi.org/10.3390/molecules25092205.

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The photorelease of nitric oxide (NO·) has been investigated in dimethylsulfoxide (DMSO) on two compounds of formula [Ru(R-tpy)(bpy)(NO)](PF6)3, in which bpy stands for 2,2′-bipyridine and R-tpy for the 4′-R-2,2′:6′,2″-terpyridine with R = H and MeOPh. It is observed that both complexes are extremely sensitive to traces of water, leading to an equilibrium between [Ru(NO)] and [Ru(NO2)]. The photoproducts of formula [Ru(R-tpy)(bpy)(DMSO)](PF6)2 are further subjected to a photoreaction leading to a reversible linkage isomerization between the stable Ru-DMSO(S) (sulfur linked) and the metastable Ru-DMSO(O) (oxygen linked) species. A set of 4 [Ru(R-tpy)(bpy)(DMSO)]2+ complexes (R = H, MeOPh, BrPh, NO2Ph) is investigated to characterize the ratio and mechanism of the isomerization which is tentatively related to the difference in absorbance between the Ru-DMSO(S) and Ru-DMSO(O) forms. In addition, the X-ray crystal structures of [Ru(tpy)(bpy)(NO)](PF6)3 and [Ru(MeOPh-tpy)(bpy)(DMSO(S))](PF6)2 are presented.
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Tong, Bihai, Jiayan Qiang, Qunbo Mei, Hengshan Wang, Qianfeng Zhang, and Zhao Han. "Tuning the Photophysical Properties of Cyclometalated Ir(III) Complexes by a Trifluoroacetyl Group." Zeitschrift für Naturforschung B 67, no. 3 (March 1, 2012): 213–18. http://dx.doi.org/10.1515/znb-2012-0306.

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Four cationic Ir(III) complexes, [Ir(dpq)2(bpy)]PF6 (1), [Ir(dpq)2(phen)]PF6 (2), [Ir(tfapq)2- (bpy)]PF6 (3), and [Ir(tfapq)2(phen)]PF6 (4) (dpqH = 2,4-diphenylquinoline, tfapqH = 2-(4ʹ-trifluoroacetylphenyl)- 4-phenylquinoline, bpy = 2,2ʹ-bipyridine, phen = 1,10-phenanthroline) have been synthesized and fully characterized. The structure of 4 was also confirmed by single-crystal X-ray diffraction. The electron-acceptor character of the trifluoroacetyl unit leads to a reduced HOMO-LUMO gap and consequently a red-shift of the UV/Vis absorption and luminescence spectra. The solvophobic character of the trifluoroacetyl unit gives rise to a molecule assembly in solution.
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Yersin, Hartmut, and Cornelius Kratzer. "Energy transfer and harvesting in [Ru1−xOsx(bpy)3](PF6)2 and {Λ-[Ru(bpy)3]Δ-[Os(bpy)3]}(PF6)4." Coordination Chemistry Reviews 229, no. 1-2 (July 2002): 75–93. http://dx.doi.org/10.1016/s0010-8545(02)00106-6.

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Biner, M., H. B. Buergi, A. Ludi, and C. Roehr. "Crystal and molecular structures of [Ru(bpy)3](PF6)3 and [Ru(bpy)3](PF6)2 at 105 K." Journal of the American Chemical Society 114, no. 13 (June 1992): 5197–203. http://dx.doi.org/10.1021/ja00039a034.

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Luo, Hong, Zhi-Ping Wang, An-Guo Zhang, and Ke-Zhi Wang. "Synthesis, and Acid–Base and DNA-Binding Properties of a Thiophen-Appended Ruthenium Complex." Australian Journal of Chemistry 64, no. 2 (2011): 206. http://dx.doi.org/10.1071/ch10316.

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2-(5-Phenylthiophen-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (Hptip) and its RuII complex [Ru(bpy)2(Hptip)](PF6)2 (where bpy = 2,2′-bipyridine) have been synthesized and characterized by elemental analysis, 1H NMR spectroscopy, and mass spectrometry. The acid–base properties of the complex were studied by UV-visible and luminescence spectrophotometric pH titrations, and ground- and excited-state acidity ionization constants were derived. The DNA-binding properties of [Ru(bpy)2(Hptip)](PF6)2 were also investigated by means of UV-vis and emission spectroscopy, salt effects, steady-state emission quenching by [Fe(CN)6]4–, DNA competitive binding with ethidium bromide, DNA melting experiments, and viscosity measurements. Density functional theoretical calculations were also carried out in order to understand the DNA binding properties.
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Mazzeo, Francesca, Fabian Brunner, Alessandro Prescimone, Edwin C. Constable, and Catherine E. Housecroft. "Intra-Cation versus Inter-Cation π-Contacts in [Cu(P^P)(N^N)][PF6] Complexes." Crystals 10, no. 1 (December 18, 2019): 1. http://dx.doi.org/10.3390/cryst10010001.

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A series of [Cu(POP)(N^N][PF6] and [Cu(xantphos)(N^N][PF6] compounds has been prepared and characterized in which POP = bis[2-(diphenylphosphanyl)phenyl]ether (IUPAC PIN oxydi(2,1-phenylene)bis(diphenylphosphane), xantphos = 4,5-bis(diphenylphosphanyl)-9,9-dimethyl-9H-xanthene (IUPAC PIN (9,9-dimethyl-9H-xanthene- 4,5-diyl)bis(diphenylphosphane)) and the N^N ligands are 4-(4-bromophenyl)-6,6′-dimethyl-2,2′- bipyridine (1), 5,5′-bis(3-methoxyphenyl)-6-methyl-2,2′-bipyridine (2), and 6-benzyl-2,2′-bipyridine (3). The single crystal structures of [Cu(xantphos)(1)][PF6]·CH2Cl2, [Cu(xantphos)(2)][PF6]·CH2Cl2 and [Cu(POP)(3)][PF6]·0.5H2O were determined by X-ray diffraction. Each complex contains a copper(I) ion in a distorted tetrahedral environment with chelating N^N and P^P ligands. In the [Cu(xantphos)(1)]+ and [Cu(xantphos)(2)]+ cations, there are face-to-face π-stackings of bpy and PPh2 phenyl rings (i.e., between the ligands); in addition in [Cu(xantphos)(2)][PF6]·CH2Cl2, inter-cation π-embraces lead to the formation of infinite chains as a primary packing motif. In [Cu(POP)(3)][PF6]·0.5H2O, centrosymmetric pairs of [Cu(POP)(3)]+ cations engage in C–H…π (phenyl to bpy) and offset face-to-face (bpy…bpy) contacts. The electrochemical and photophysical properties of the compounds containing ligands 1 and 2 are reported. They are green or yellow emitters in the solid-state (λem in the range 535–577 nm) with values for the photoluminescence quantum yield (PLQY) in the range 19%–41%.
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Pérez-Cordero, Eduardo, Rosanna Buigas, Nancy Brady, Luis Echegoyen, Claudia Arana, and Jean-Marie Lehn. "[M(bpy)3] (M = Fe, Ru, Os): New Crystalline Materials from the reductive electrocrystallization of [M(bpy)3](PF6)2." Helvetica Chimica Acta 77, no. 5 (August 10, 1994): 1222–28. http://dx.doi.org/10.1002/hlca.19940770504.

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Dissertations / Theses on the topic "Fe(bpy)3(PF6)2"

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Oliveira, Arquimedes Maia de. "Synthesis, characterization and reactivity study of the complexes cis-[Ru(bpy)2(TU)(H2O)](PF6)2 E cis-[Ru(bpy)2(TU)(NO)](PF6)3." Universidade Federal do CearÃ, 2009. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=3987.

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Conselho Nacional de Desenvolvimento CientÃfico e TecnolÃgico
Neste trabalho foi realizada a sÃntese e a caracterizaÃÃo dos complexos cis-[Ru(bpy)2(TU)(H2O)](PF6)2 e cis-[Ru(bpy)2(TU)(NO)](PF6)3, onde TU=TiourÃia e bpy= 2,2â-bipiridina, bem como os estudos preliminares relacionados a reatividade do nitrosilo-complexo frente a luz branca e na presenÃa do redutor biolÃgico cisteÃna. O aquo-complexo possui o ligante TiourÃia coordenado ao centro metÃlico via Ãtomo de enxofre, tendo em vista os dados obtidos por espectroscopia vibracional na regiÃo do infravermelho bem como aqueles calculados por DFT. O complexo apresentou um potencial de meia-onda (E1/2) referente ao par redox RuIII/II em 415 mV vs Ag|AgCl e um espectro eletrÃnico dependente do pH devido ao equilÃbrio de deprotonaÃÃo do hidrogÃnio do grupo NH2 da TiourÃia que ocorre com pKa = 10,11. O nitrosilo-complexo, que tambÃm possui o ligante TiourÃia coordenado ao centro metÃlico via Ãtomo de enxofre, apresentou um valor correspondente a frequÃncia de estiramento NO em 1932 cm-1, coerente com o valor do potencial de meia-onda (E1/2) referente ao par redox NO+/0 em 37,5 mV, com o valor obtido para a constante de equilÃbrio relacionada a reaÃÃo de inter-conversÃo nitrosil-complexo/nitro-complexo, K = 1,26 x 1015, e com os valores calculados por DFT para a energia do orbital LUMO e da carga parcial sobre o ligante nitrosil. O nitrosilo-complexo apresentou uma boa reatividade em relaÃÃo à liberaÃÃo de NO0 tanto por reduÃÃo eletroquÃmica quanto por reduÃÃo fotoquÃmica, porÃm o mecanismo em que ocorre esta liberaÃÃo no que se refere à fotoquÃmica se dà de uma forma diferenciada em relaÃÃo a sistemas similares da literatura. O mecanismo de liberaÃÃo do NO0 a partir do nitrosilo-complexo apÃs reaÃÃo com o redutor biolÃgico cisteÃna, tambÃm parece ocorrer de forma diferenciada em relaÃÃo a sistemas similares jà estudados.
In this work, it was carried out the synthesis and characterization of the complexes cis-[Ru(bpy) 2 (TU)(H 2 O)](PF 6 ) 2 and cis - [Ru(bpy) 2 (TU)(NO)](PF 6 ) 3 , where TU = thiourea and bpy = 2,2 ' - bipyridine, and preliminary studies of the photoreactivity of the nitrosyl complex and its reaction with cysteine, a biological reductant agent. The aqua - complex contains the thiourea ligand coordinated to the metal center through the sulfur atom, according to the data obtained by infrared vibrational spectroscopy and reinforced by theoretical study using DFT. The complex showed a half -wave potential (E1/2) for the RuIII/II redox couple at 415 mV vs Ag | AgCl and a p H-dependent electronic spectrum, due to acid - base equilibrium of the proton released from the NH 2 group of thiourea that presents a pKa = 10.11. The nitrosyl complex, which also contains the thiourea ligand coordinated to the metal center through the sulf ur atom, showed NO stretching frequency at 1932 cm - 1 , which is also consistent with the half - wave potential (E 1/2 ) for the NO +/0 redox couple at 37.5 mV. Additionally, it was measured the equilibrium constant for the inter - conversion reaction of nitrosyl to nitro complex at K = 1.26 x 10 15 . These data were further supported by empirical calculations carried out by DFT, where the en ergy of the LUMO orbital and the electronic density on the nitrosyl ligand were in agreement with the previous data. The nitrosyl complex has exhibited efficient release of NO in solution whether upon electrochemical or photochemical reduction. Curiously, the mechanism for the photochemical release of NO was different from other similar complexes. The chemical reduction of the nitrosyl complex with cysteine has efficiently released NO but again it followed a different mechanism from that found in other rel ated systems.
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Oliveira, Arquimedes Maia de. "Síntese, caracterização e estudo de reatividade dos complexos cis-[Ru(bpy)2(TU)(H2O)](PF6)2 E cis-[Ru(bpy)2(TU)(NO)](PF6)3." reponame:Repositório Institucional da UFC, 2009. http://www.repositorio.ufc.br/handle/riufc/9600.

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OLIVEIRA, A. M.; Síntese, caracterização e estudo de reatividade dos complexos cis-[Ru(bpy)2(TU)(H2O)](PF6)2 E cis-[Ru(bpy)2(TU)(NO)](PF6)3. 2009. 87 f. Dissertação (Mestrado em Química) - Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2009.
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Neste trabalho foi realizada a síntese e a caracterização dos complexos cis-[Ru(bpy)2(TU)(H2O)](PF6)2 e cis-[Ru(bpy)2(TU)(NO)](PF6)3, onde TU=Tiouréia e bpy= 2,2’-bipiridina, bem como os estudos preliminares relacionados a reatividade do nitrosilo-complexo frente a luz branca e na presença do redutor biológico cisteína. O aquo-complexo possui o ligante Tiouréia coordenado ao centro metálico via átomo de enxofre, tendo em vista os dados obtidos por espectroscopia vibracional na região do infravermelho bem como aqueles calculados por DFT. O complexo apresentou um potencial de meia-onda (E1/2) referente ao par redox RuIII/II em 415 mV vs Ag|AgCl e um espectro eletrônico dependente do pH devido ao equilíbrio de deprotonação do hidrogênio do grupo NH2 da Tiouréia que ocorre com pKa = 10,11. O nitrosilo-complexo, que também possui o ligante Tiouréia coordenado ao centro metálico via átomo de enxofre, apresentou um valor correspondente a frequência de estiramento NO em 1932 cm-1, coerente com o valor do potencial de meia-onda (E1/2) referente ao par redox NO+/0 em 37,5 mV, com o valor obtido para a constante de equilíbrio relacionada a reação de inter-conversão nitrosil-complexo/nitro-complexo, K = 1,26 x 1015, e com os valores calculados por DFT para a energia do orbital LUMO e da carga parcial sobre o ligante nitrosil. O nitrosilo-complexo apresentou uma boa reatividade em relação à liberação de NO0 tanto por redução eletroquímica quanto por redução fotoquímica, porém o mecanismo em que ocorre esta liberação no que se refere à fotoquímica se dá de uma forma diferenciada em relação a sistemas similares da literatura. O mecanismo de liberação do NO0 a partir do nitrosilo-complexo após reação com o redutor biológico cisteína, também parece ocorrer de forma diferenciada em relação a sistemas similares já estudados.
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Sousa, Auridéia Possidônio de. "síntese, caracterização e estudo de reatividade dos complexos cis-[ru(bpy)2(4-bzpy)no](pf6)3 e cis-[ru(bpy)2(4-bzpy)co](pf6)2 (onde bpy = 2,2’-bipiridina e 4-bzpy = 4-benzoilpiridina)." reponame:Repositório Institucional da UFC, 2015. http://www.repositorio.ufc.br/handle/riufc/26674.

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SOUSA, Auridéia Possidônio de. Síntese, caracterização e estudo de reatividade dos complexos cis-[Ru(bpy)2(4-bzpy)NO](PF6)3 e cis-[Ru(bpy)2(4-bzpy)CO](PF6)2 (onde bpy = 2,2’-bipiridina e 4-bzpy = 4-benzoilpiridina). 2015. 95 f. Dissertação (Mestrado em Química)-Universidade Federal do Ceará, Fortaleza, 2015.
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For a long time NO (nitric oxide) was known only as a toxic gas that in large concentrations caused damage to health. However, in the 1980s, studies have shown their participation in various physiological processes, including its activity as a mediation of the central nervous system, smooth muscle relaxation, participation in the ability of the immune system to destroy tumor cells and intracellular parasites, platelet adhesion and aggregation. Apparently, NO is not alone in many of these biological processes. Recently CO (carbon monoxide) is emerging as an important signaling molecule in these processes. Despite the beneficial effects, it is important to warn the danger of direct treatment with NO or CO gas, since it is difficult to determine the extent to which these gases are therapeutic, without causing toxic effects. This fact led recently the study of some metal complexes capable of releasing NO or CO in a controlled manner. This work was carried out the synthesis, characterization and evaluation of compounds of type cis-[Ru(bpy)2(4-bzpy)NO](PF6)3 and cis-[Ru(bpy)2(4-bzpy)CO](PF6)2 (where bpy = 2,2’-Bipyridina and 4-bzpy = 4-Benzoylpyridina). The characterization of the compounds was performed using electrochemical techniques (cyclic voltammetry), spectroscopic (vibrational spectroscopy in the IR region and electron spectroscopy), H and C nuclear magnetic resonance, X-ray diffraction monocrystals. The nitrosyl complex underwent reactivity testing as the release of NO0, showing good results as the electrochemical reduction, photochemical and biological front of a reducer. Once characterized, the carbonyl compound reactivity was also subjected to tests where the CO release was assessed by testing with myoglobin, using for this the spectrophotometric method.
Durante muito tempo o NO (óxido nítrico) foi conhecido apenas como um gás tóxico que em grandes concentrações causava danos à saúde. Entretanto, na década de 1980, estudos demonstraram sua participação em diversos processos fisiológicos, incluindo sua atividade como mediação do sistema nervoso central, relaxação da musculatura lisa, participação na capacidade do sistema imunológico de destruir células tumorais e parasitas intracelulares, adesão e agregação plaquetária. Ao que tudo indica, o NO não está sozinho nesses processos biológicos. Recentemente o CO (monóxido de carbono) vem surgindo como uma importante molécula sinalizadora em vários destes processos. Apesar dos efeitos benéficos, é importante alertar para o perigo do tratamento direto com NO ou CO gasosos, uma vez que é difícil determinar até que ponto estes gases são terapêuticos, sem provocar efeitos tóxicos. Esse fato estimulou, recentemente, o estudo de alguns complexos metálicos capazes de liberar NO ou CO de forma controlada. Assim, neste trabalho realizou-se a síntese, caracterização e avaliação de compostos do tipo cis-[Ru(bpy)2(4-bzpy)NO](PF6)3 e cis-[Ru(bpy)2(4-bzpy)CO](PF6)2 (onde bpy = 2,2’-Bipiridina e 4-bzpy = 4-Benzoilpiridina). A caracterização dos compostos foi realizada utilizando-se técnicas eletroquímicas (voltametria cíclica), espectroscópicas (espectroscopia vibracional na região do IV e espectroscopia eletrônica), ressonância magnética nuclear de 1H e 13C e difração de raios-X de monocristais. O nitrosilo complexo foi submetido a testes de reatividade quanto a liberação de NO0, apresentando bons resultados quanto a redução eletroquímica, fotoquímica e frente ao redutor biológico cisteína. Após caracterizado, o complexo carbonílico também foi submetido à testes de reatividade onde a liberação de CO foi avaliada através de ensaios com mioglobina, utilizando-se para isso o método espectrofotométrico.
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Tiago, Fernanda de Souza. "Estudo químico-quântico do empilhamento π entre uma quinazolina livre e o complexo cis-[Ru(bpy)2(qui)NO](PF6)3 e sua influência sobre a fotoquímica e fotofísica deste complexo." Universidade Federal de Uberlândia, 2011. https://repositorio.ufu.br/handle/123456789/17339.

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Fundação de Amparo a Pesquisa do Estado de Minas Gerais
In this work, we performed quantum-chemical studies, based on the use of Density Functional Theory (DFT) and its time-dependent version (TD-DFT), of the nitrosyl ruthenium complex cis-[Ru(bpy)2(qui)NO](PF6)3.(qui), known to release NO under the action of visible light. The studies were based on experimental evidence available (Fornari, 2009). In order to confirm the occurrence of π stacking and therefore the most likely structure for the complex, calculations were made for the cation cis-[Ru (bpy)2(qui)NO]3+(qui). Additionally, we studied the role of the quinazoline ligand outside the coordination sphere in phenomena related to the thermodynamic stability of the complex, and aspects of their photophysics and photochemistry, specifically related to the photorelease of NO. The strategy used to search for the best conformation is based on the rigid scan of strategic points, using the uncoordinated quinazoline as a probe, by varying the distance between this quinazoline and certain positions in the complex, as well as dihedral angle. With the generated potential energy surfaces, it was possible to infer the most probable position of the uncoordinated quinazoline with respect to the cation complex. From the most likely structure, obtained from the surfaces generated by the rigid scan, optimization and frequency calculations were made aiming to determine the structure of minimum energy in water and in other eleven different solvents, in which there are previous experimental data. Having the optimized structure for cis-[Ru (bpy)2(qui)NO]3+(qui), the H1 RMN and UV-VIS spectra were simulated, varying atomic basis sets and functional, used in the search of the condition of best match with experimental results. Thus, the structure of the complex ion with π stacking was determined as well as the influence of the non-coordinated quinazoline in the photorelease of NO, which occurs through a charge transfer process. In this work, we present a safe, efficient and computationally feasible method, to treat weak interactions in complex, allowing its application to other systems of interest.
Neste trabalho, foram realizados estudos químico-quânticos, baseados no emprego da Teoria do Funcional de Densidade (DFT) e em sua versão dependente do tempo (TD-DFT), do complexo nitrosilo de rutênio cis-[Ru(bpy)2(qui)NO](PF6)3.(qui), conhecido por liberar de NO sob ação de luz visível. Os estudos se fundamentaram em evidências experimentais disponíveis (Fornari, 2009). A fim de confirmar a ocorrência de empilhamento π e, por conseguinte, a estrutura mais provável para o complexo, foram efetuados cálculos sobre o cátion cis-[Ru (bpy)2(qui)NO]3+(qui). Adicionalmente, estudou-se o papel do ligante quinazolina fora da esfera de coordenação nos fenômenos relacionados à estabilidade termodinâmica do complexo, e aspectos da sua fotofísica e fotoquímica, mais especificamente relacionados à fotoliberação do NO. A estratégia empregada para a busca da melhor conformação para o complexo baseia-se no scan rígido de pontos estratégicos do complexo, usando essa quinazolina como sonda, variando-se a distância entre a quinazolina não coordenada e certas posições no complexo, assim como o ângulo de diedro. Com as superfícies de energia potencial geradas, foi possível inferir a posição mais provável da quinazolina não coordenada com relação ao cátion complexo. A partir da estrutura mais provável, obtida a partir das superfícies geradas pelos scan rígidos, foram feitos cálculos de otimização e frequência, para determinar a estrutura de mínima energia em água e em outros onze diferentes solventes, nos quais existem dados experimentais prévios. De posse da estrutura otimizada para o cátion complexo, foram simulados os espectros de H1 RMN e UV-VIS, variando-se conjuntos de bases e funcionais utilizados em busca da condição de melhor correspondência com os resultados experimentais. Desta forma, a estrutura do íon complexo com empilhamento π foi determinada, bem como a influência da quinazolina não-coordenada sobre a fotoliberação do NO, que ocorre mediante um processo de transferência de carga. Neste trabalho, apresentamos uma metodologia segura, eficiente e computacionalmente viável, para tratar interações fracas em complexos, possibilitando sua aplicação em outros sistemas de interesse.
Mestre em Química
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Farran, Rajaa. "Transfert d'électron photoinduit au sein d'assemblages hétérométalliques associant le [Ru(bpy)3]2+ à des complexes bisterpyridine du Fe(II), Co(III) et Cr(III)." Thesis, Université Grenoble Alpes (ComUE), 2015. http://www.theses.fr/2015GREAS009/document.

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La thèse commence le 1er octobre 2012. IL s'agit pour cette première année de thèse de synthétiser différents complexes de coordination a base du Ruthénium, Fer, Manganèse et de Cobalt à ligands polypyridinique. Ces complexes seront ensuite assemblés par lien covalent. Nous proposons d'utiliser entre autre les techniques d'electrochimie pour induire ces couplages. On cherchera aussi a immobiliser les assemblages sur surface. La principale difficulté attendue dans cette etape du travail concerne la fonctionalisation dissymétrique des ligands pour l'obtention de triade
This thesis deals with the synthesis and characterization of inorganic triads for photoinduced charge separation. A range of photosensitizers will be studied, and the effect of the donor and acceptor will be assesed as well. These systems will be studied in solution and immobalized on surfaces. Cette thèse traite de la synthèse et la caractérisation des triades inorganiques pour la séparation de charge photoinduite. Une gamme de photosensibilisateurs seront étudiées, et l'effet du donneur et accepteur sera ainsi étudié. Ces systèmes seront étudiés en solution et immobalizes sur les surfaces
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Kelloway, Donald. "Searching for Spin Crossover in Fe(bpy)3(PF6)2 using Femtosecond Electron Diffraction and Ultrafast Transient Absorption." Thesis, 2014. http://hdl.handle.net/1807/44032.

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Femtosecond electron diffraction experiments were performed on solid state iron(II) tris(2,2'-bipyridine) bis(hexafluorophosphate). The cation is known to undergo a spin crossover process when solvated in water and irradiated with 400 nm coherent light which results in a transition from a low spin to high spin state within a picosecond which is accompanied by a uniform 0.2 Å Fe-N bond elongation. A femtosecond diffraction experiment was performed on the solid sample and was unable to find evidence of a fast spin crossover transition. Suspecting this may be due to limitations of the apparatus, an ultrafast transient absorption experiment was performed. Emulating the liquid study by Gawelda et al, the pump probe experiment found evidence of spin crossover in the solid state sample. This result awaits verification by an improved transient absorption apparatus and has inspired efforts to perform an improved femtosecond electron diffraction experiment.
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Chen, Chia-Chun, and 陳嘉駿. "Charge Density Distributions Study of Ligand bpy and [Fe(bpy)3]2+." Thesis, 2010. http://ndltd.ncl.edu.tw/handle/31449092396873277964.

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碩士
國立臺灣大學
化學研究所
98
[FeII(bpy)3][FeII2(ox)3] contains two different spin states of Fe atom in the same crystal according to Mossbauer spectra and magnetic measurement. It’s a good candidate of charge density study to see the difference in electronic distribution around Fe at high spin or low spin state. The experimental result has verified that [FeII(bpy)3]2+ is in LS state and [FeII2(ox)3]2- is in HS state. This work is mainly the corresponding study using DFT theoretical calculations. The first part is focused on the study of the free ligand trans-bpy. The purpose is to understand the effects of various parameters on the charge density and the geometry. It turns out the percentage of hybrid exact HF exchange is more important than the correlation part. Finally, B3P86 XC functional(hybrid HF=20%) with 6-31G(d,p) basis set is used to conduct a single point calculation. The second part is on the charge density of [FeII(bpy)3]2+ cation. The calculation method is the same as that in free ligand, with the additional basis set of 6-311G(d,p) for Fe atom. The topological properties are compared with the experimental data in terms of deformation density and Laplacian map. It’s clear that around Fe, local chagre depletions are at the σ directions and local charge accumulations are at the corner of a cube around Fe, i.e. at the π directions. The exact electronic density distribution around Fe is illustrated by its atomic graph. According to ρ and ▽2ρ and total energy density Hb at bond critical point, Fe－N bond is a polarized colvalent bond which is stronger than that of Fe－O bond. Fortunately, the consistence between the theory and the experiment is good. The Fe in cation [FeII(bpy)3]2+ is definitely at LS state. d-orbital populations derived from experiment and theory are also in great agreement.
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Horng, Jiang huang, and 洪健晃. "Application of Ru[bpy(CH2Cl)2]3(PF6)2 coupling agent on synthesis of star-shaped polybutadiene." Thesis, 2000. http://ndltd.ncl.edu.tw/handle/24061430617402068517.

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碩士
國立中正大學
化學工程研究所
88
This report describes the use of Ru reagent with six chloromethyl functionalities, Ru[bpy(CH2Cl)2]3(PF6)2, as a multifunctional metal com-plex coupling agent for the anionic synthesis of star shaped polybutadiene. Living polybutadiene arms with narrow molecular weight distribution were prepared by anionic polymerization, followed by the addition of Ru complex coupling agent. Coupling efficiency and the number of arms on the resulting star polybutadiene were determined by GPC using poly-styrene standard and MWs were measured by the multiple-angle laser light scattering (MALLS). GPC analyses indicate that the optimal temperature is 800C and the optimal amount of THF polar additive is 600 ppm for the coupling reac-tion. The Ru-centered star polybutadiene reachs an upper MW limit of ~24k regardless of the MW of living polybutadiene arm and exhibits ther-mal properties analogous to the linear Butadiene. Experiments conducted under different polymerization conditions and the corresponding results were also discussed in this paper.
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Book chapters on the topic "Fe(bpy)3(PF6)2"

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Yersin, H., D. Braun, G. Hensler, and E. Gallhuber. "Electronic and Vibronic Structures of Single-Crystal [Ru(bpy)3](PF6)2 and Doped [Os(bpy)3]2+." In Vibronic Processes in Inorganic Chemistry, 195–219. Dordrecht: Springer Netherlands, 1989. http://dx.doi.org/10.1007/978-94-009-1029-4_9.

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Field, R. L., L. Liu, C. Lu, Y. Jiang, W. Gawelda, and R. J. D. Miller. "Ultrafast Dynamics Related to Spin Crossover Processes in Single Crystal [FeII(bpy)3](PF6)2." In Springer Proceedings in Physics, 279–82. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-13242-6_68.

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Gallhuber, E., G. Hensler, and H. Yersin. "Broad-Band Emission and Zero-Phonon Lines of Single-Crystal [Ru(bpy)3] (PF6)2 - A Comparison." In Photochemistry and Photophysics of Coordination Compounds, 93–100. Berlin, Heidelberg: Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/978-3-642-72666-8_16.

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Conference papers on the topic "Fe(bpy)3(PF6)2"

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Field, R. L., L. Liu, C. Lu, Y. Jiang, W. Gawelda, and R. J. D. Miller. "Ultrafast Dynamics of Single Crystal [FeII(bpy)3](PF6)2." In International Conference on Ultrafast Phenomena. Washington, D.C.: OSA, 2014. http://dx.doi.org/10.1364/up.2014.08.tue.p2.37.

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Jiang, Y., D. Kelloway, M. Gao, L. Liu, C. Lu, W. Gawełda, and R. J. D. Miller. "Femtosecond Electron Diffraction Study of the Spin Crossover Dynamics of Crystalline [FeII(bpy)3][PF6]2." In International Conference on Ultrafast Phenomena. Washington, D.C.: OSA, 2014. http://dx.doi.org/10.1364/up.2014.09.wed.d.7.

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Iuchi, Satoru, and Nobuaki Koga. "Development of a model electronic Hamiltonian for understanding electronic relaxation dynamics of [Fe(bpy)3]2+ through molecular dynamics simulations." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015). AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4938830.

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