Royal Society of Chemistry

Synergy between experiment and theory

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11092-11092
DOI: 10.1039/C4DT90087A, EditorialEric Clot
Welcome to this issue of Dalton Transactions featuring the themed issue "Synergy between experiment and theory".
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Possible intermediates of Cu(phen)-catalyzed C-O cross-coupling of phenol with an aryl bromide by in situ ESI-MS and EPR studies

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11410-11417
DOI: 10.1039/C4DT00582A, PaperHong-Jie Chen, I-Jui Hsu, Mei-Chun Tseng, Shin-Guang Shyu
Cu(phen) complexes were observed in the copper(I)-catalyzed C-O coupling reaction using K2CO3 as the base and phen as the ligand under the catalytic reaction conditions by in situ electrospray ionization mass spectrometry (ESI-MS) and EPR analysis.
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4-Nitrophenyl- and 4[prime or minute]-nitro-1,1[prime or minute]-biphenyl-4-carboxylates attached to Mo2 quadruple bonds: ground versus excited state M2[small delta]-ligand conjugation

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11397-11403
DOI: 10.1039/C4DT01073F, PaperBrian G. Alberding, Malcolm H. Chisholm, Christopher B. Durr, Judith C. Gallucci, Yagnaseni Ghosh, Thomas F. Spilker
The influence of extended [small pi]-conjugated is probed by the use of p-nitrophenyl substituents.
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Dimethylsilyl bis(amidinate)actinide complexes: synthesis and reactivity towards oxygen containing substrates

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11376-11387
DOI: 10.1039/C4DT01361A, PaperIsabell S. R. Karmel, Tatyana Elkin, Natalia Fridman, Moris S. Eisen
Ligand 1 reacts with ThCl4 and UCl4 yielding complexes 2 and 4, respectively. Complex 3 is obtained from complex 2 displaying extremely short Th-OH bond distances.
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Promising ZnO-based DSSC performance using HMP molecular dyes of high extinction coefficients

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11305-11308
DOI: 10.1039/C4DT01179A, CommunicationT. Ganesh, Hong-Minh Nguyen, Rajaram S. Mane, Nakjoong Kim, Dipak V. Shinde, Sambhaji S. Bhande, Mu. Naushad, K. N. Hui, Sung Hwan Han
Employing newly synthesized di-substituted tri-phenyl amine (HMP-9) and carbazole (HMP-11) dyes, a power conversion efficiency as high as 7.03% in ZnO nanocrystallite-based dye-sensitized solar cells under AM 1.5 G illumination is achieved.
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Highly intense upconversion luminescence in Yb/Er:NaGdF4@NaYF4 core-shell nanocrystals with complete shell enclosure of the core

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11299-11304
DOI: 10.1039/C4DT01237B, CommunicationDaqin Chen, Ping Huang
We demonstrate that the core size has a great impact on the shell completeness of Yb/Er:NaGdF4@NaYF4 core-shell nanocrystals.
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Synthesis and catalytic application of PVP-coated Ru nanoparticles embedded in a porous metal-organic framework

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11295-11298
DOI: 10.1039/C4DT00996G, CommunicationMasaaki Sadakiyo, Masaru Kon-no, Katsutoshi Sato, Katsutoshi Nagaoka, Hidetaka Kasai, Kenichi Kato, Miho Yamauchi
A hybrid catalyst consisting of polymer-coated Ru nanoparticles embedded in a porous metal-organic framework of ZIF-8 exhibits higher catalytic activity and higher CO2 selectivity in a CO oxidation reaction with H2 gas feeds.
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Antiferromagnetic Cu-Gd interactions through an oxime bridge

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11388-11396
DOI: 10.1039/C4DT01139B, PaperJean-Pierre Costes, Carine Duhayon, Sonia Mallet-Ladeira, Laure Vendier, Javier Garcia-Tojal, Luisa Lopez Banet
The Cu-Gd oximato bridge, which is responsible for the presence of an antiferromagnetic interaction in a trinuclear Cu-Gd-Cu complex, isostructural to the Cu-Tb-Cu one, contrary to what is observed in the magnetic behavior of phenoxo-bridged Cu-Gd complexes.
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A readily accessible ruthenium catalyst for the solvolytic dehydrogenation of amine-borane adducts

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11404-11409
DOI: 10.1039/C4DT01216J, PaperMartin Munoz-Olasagasti, Ainara Telleria, Jorge Perez-Miqueo, Maria A. Garralda, Zoraida Freixa
[Ru(p-Cym)(bipy)Cl]Cl is an efficient and robust precatalyst for the solvolytic liberation of 3 equivalents of hydrogen from amine-boranes and quantitative dehydrocoupling of dimethylamine-borane under solvent-free conditions.
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A theoretical analysis of the phosphorescence efficiencies of Cu(I) complexes

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11252-11259
DOI: 10.1039/C4DT00245H, PaperLu-Yi Zou, Yan-Xiang Cheng, Yan Li, Hui Li, Hong-Xing Zhang, Ai-Min Ren
We herein report a theoretical analysis using density functional theory (DFT) and time-dependent DFT (TDDFT) to study the electronic structures and photophysical properties of mixed-ligand Cu(I) complexes.
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A rare example of nickel(II) chains based on a heteroscorpionate-like ligand with quadruple imidazolyl interactions

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11371-11375
DOI: 10.1039/C4DT01099J, PaperC. J. Gomez-Garcia, E. Escriva, G. Minguez Espallargas, J. J. Borras-Almenar, L. Soto, A. Sancho, J. Garcia-Lozano, C. Ramirez de Arellano
The first Ni(II) complex with 2-di1H-2-imidazolylmethylmalonate (DIMMAL) presents an original quadruple imidazolyl embrace (QIE) and weak antiferromagnetic interactions.
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N,N[prime or minute]-Bis((6-methoxylpyridin-2-yl)methylene)-p-phenylenediimine based d10 transition metal complexes and their utilization in co-sensitized solar cells

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11361-11370
DOI: 10.1039/C4DT00437J, PaperLiguo Wei, Yulin Yang, Ruiqing Fan, Yong Na, Ping Wang, Yuwei Dong, Bin Yang, Wenwu Cao
New d10 transition metal complexes of ZnL, CdL and HgL enhanced the performance of DSSCs by co-sensitization with N719.
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Dinuclear CuI complexes of pyridyl-diazadiphosphetidines and aminobis(phosphonite) ligands: synthesis, structural studies and antiproliferative activity towards human cervical, colon carcinoma and breast cancer cells

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11339-11351
DOI: 10.1039/C4DT00832D, PaperAijaz Rashid, Guddekoppa S. Ananthnag, Susmita Naik, Joel T. Mague, Dulal Panda, Maravanji S. Balakrishna
The CuI complexes showed in vitro antitumor activity against several human tumor cells 5-7 fold higher than cisplatin.
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Synergy between experimental and theoretical methods in the exploration of homogeneous transition metal catalysis

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11093-11105
DOI: 10.1039/C4DT00342J, PerspectiveD. Lupp, N. J. Christensen, P. Fristrup
In this Perspective, we will focus on the use of both experimental and theoretical methods in the exploration of reaction mechanisms in homogeneous transition metal catalysis. The current state-of-the-art is highlighted using examples from the literature with particular focus on the synergy between experiment and theory.
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Controlled in situ fabrication of Ag2O/AgO thin films by a dry chemical route at room temperature for hybrid solar cells

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11333-11338
DOI: 10.1039/C4DT00827H, PaperJie Wei, Yan Lei, Huimin Jia, Jiamei Cheng, Hongwei Hou, Zhi Zheng
Silver oxides (Ag2O and AgO) have attracted increasing attention as potential solar cell materials for photovoltaic devices due to their ideal bandgap and non-toxicity.
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Mechanistic insight into the ruthenium-catalysed anti-Markovnikov hydration of alkynes using a self-assembled complex: a crucial role for ligand-assisted proton shuttle processes

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11277-11285
DOI: 10.1039/C4DT00712C, PaperBernhard Breit, Urs Gellrich, Timothy Li, Jason M. Lynam, Lucy M. Milner, Natalie E. Pridmore, John M. Slattery, Adrian C. Whitwood
A combined computational and experimental study into the mechanism of the anti-Markovnikov hydration of phenylacetylene by a self-assembled ligand complex.
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Mixing the spacers in azacryptands: effects on halide recognition

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11352-11360
DOI: 10.1039/C4DT00886C, PaperGreta Bergamaschi, Massimo Boiocchi, Maria Lucia Perrone, Antonio Poggi, Ivan Viviani, Valeria Amendola
Replacement of just one spacer in dicopper cryptates drastically alters the cavity's shape, thus affecting halide recognition.
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Americium(III) and europium(III) complex formation with lactate at elevated temperatures studied by spectroscopy and quantum chemical calculations

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11221-11232
DOI: 10.1039/C4DT00440J, PaperOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Astrid Barkleit, Jerome Kretzschmar, Satoru Tsushima, Margret Acker
Spectroscopic techniques (NMR and ATR FT-IR) in combination with calculations (DFT) show that the hydroxyl group of the lactate is deprotonated under complex formation with Eu(III).
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Theoretical insights into the effect of amine and phosphine decoration on the photoluminescence of copper(I) and silver(I) coordination polymers

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11243-11251
DOI: 10.1039/C4DT00313F, PaperCraig A. Bayse, Lenora K. Harper, Jasprina L. Ming, Robert D. Pike
Ligand decoration shifts the excitation and emission spectra of coinage metal cyanides. DFT and TD-DFT calculations are used to identify the MOs involved the transitions that contribute to photoluminescence.
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Computational and experimental study on the electrocatalytic reduction of CO2 to CO by a new mononuclear ruthenium(II) complex

Dalton Transactions - 7 July, 2014 - 16:17

Dalton Trans., 2014, 43,11317-11332
DOI: 10.1039/C4DT00932K, PaperFarid Hajareh Haghighi, Hassan Hadadzadeh, Hossein Farrokhpour, Nafiseh Serri, Khatereh Abdi, Hadi Amiri Rudbari
A new mononuclear Ru(II) complex, trans-[Ru(dmb)2(Cl)(EtOH)](PF6) (dmb = 4,4[prime or minute]-dimethyl-2,2[prime or minute]-bipyridine), has been prepared and characterized.
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