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M. Zangen, G. Markovich, S. Pollack, R. Giniger, O. Cheshnovsky (1968)
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S. Bali, A. K. Singh, J. E. Drake, M. B. Hursthouse, M. E. Light, S. V. Baykov, U. Dabranskaya, D. M. Ivanov, A. S. Novikov, V. P. Boyarskiy, J. P. Flemming, M. C. Pilon, O. Y. Borbulevitch, M. Y. Antipin, V. V. Grushin, L. L. Hill, J. L. Crowell, S. L. Tutwiler, N. L. Massie, C. C. Hines, S. T. Griffin, R. D. Rogers, K. H. Shaughnessy, G. A. Grasa, C. C. Johansson Seechurn, H. Li, T. J. Colacot, J. Chou, C. J. Woltermann, M. S. Viciu, O. Navarro, R. F. Germaneau, R. A. Kelly, W. Sommer, N. Marion, E. D. Stevens, L. Cavallo, S. P. Nolan (2006)
Tellurated heterocycles, 2‐[(2‐thienyltelluro)methyl]tetrahydrofuran (L1) and [(2‐thienyltelluro)methyl]tetrahydro‐2H‐pyran (L2): Synthesis and complexation reactions with Pd(II), Pt(II), Hg(II), Ru(II) and Cu(I), 691
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, S. Grimme, J. Antony, S. Ehrlich, H. Krieg, S. Grimme, S. Ehrlich, L. Goerigk, A. V. Marenich, C. J. Cramer, D. G. Truhlar, Y. Zhao, D. G. Truhlar (2013)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT‐D) for the 94 elements H‐Pu, 132
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Generating Active "L‐Pd(0)" via Neutral or Cationic pi‐Allylpalladium Complexes Featuring Biaryl/Bipyrazolylphosphines: Synthetic, Mechanistic, and Structure‐Activity Studies in Challenging Cross‐Coupling Reactions, 28
H. Duan, M. H. Li, G. H. Zhang, J. R. Gallagher, Z. L. Huang, Y. Sun, Z. Luo, H. Z. Chen, J. T. Miller, R. Q. Zou, A. W. Lei, Y. L. Zhao, D. C. Zhang, D. L. Yang, S. C. Wang, L. Zeng, J. Xin, H. Zhang, A. W. Lei, S. N. MacMillan, K. M. Lancaster, G. J. Sherborne, B. N. Nguyen, M. Tromp, G. P. F. Strijdonck, S. S. Berkel, A. Hoogenband, M. C. Feiters, B. Bruin, S. G. Fiddy, A. M. J. Eerden, J. A. Bokhoven, P. W. N. M. Leeuwen, D. C. Koningsberger (2015)
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G. A. Chass, C. J. O'Brien, N. Hadei, E. A. Kantchev, W. H. Mu, D. C. Fang, A. C. Hopkinson, I. G. Csizmadia, M. G. Organ, D. Enders, H. Gielen, G. Raabe, J. Runsink, J. H. Teles, K. R. Koch, Y. Wang, A. Coetzee, A. C. Moro, A. E. Mauro, A. V. Netto, S. R. Ananias, M. B. Quilles, I. Z. Carlos, F. R. Pavan, C. Q. Leite, M. Horner, F. Paul, J. Patt, J. F. Hartwig, P. Sevillano, A. Habtemariam, A. Castiñeiras, R. Vilar, D. M. P. Mingos, C. J. Cardin (2009)
Density functional theory investigation of the alkyl‐alkyl Negishi cross‐coupling reaction catalyzed by N‐heterocyclic carbene (NHC)‐Pd complexes, 15
B. Ravel, M. Newville (2005)
ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X‐ray absorption spectroscopy using IFEFFIT, 12
A. Diefenbach, G. T. Jong, F. M. Bickelhaupt, N. Kambe, T. Iwasaki, J. Terao, A. M. Trzeciak, J. J. Ziółkowski, C. Zhu, H. Chu, G. Li, S. Ma, J. Zhang (2005)
Activation of H‐H, C‐H, C‐C and C‐Cl Bonds by Pd and PdCl‐. Understanding Anion Assistance in C‐X Bond Activation, 1
Mechanistic studies of the palladium catalyst activation with halide additives are of great importance to palladium catalysis. In this work, XAFS spectroscopy and cyclic voltammetry were utilized to study real structures of Pd(OAc)2 in solution with different inorganic halogen additives. XAFS results demonstrate that Pd maintained +2 in the presence of excessive LiCl, LiBr, ZnCl2, ZnBr2, and NaI. Fitting results of EXAFS spectra revealed that the Pd's first shell is replaced by halogen partially or completely depending on the halogen species. DFT calculations were conducted to identify the most reliable solvated structures. The combined experimental and computational studies elucidate the critical role of inorganic halide additives in Pd chemistry.
Chinese Journal of Chemistry – Wiley
Published: Apr 15, 2022
Keywords: Palladium; Structure; Halides; X‐ray absorption spectroscopy (XAS); Density functional calculation
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