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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 100, 2002 - Issue 4
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Original Articles

Comparison of α CH and CF activation in alkyl transition metal complexes: a DFT and CASSCF study

HÉLÈNE GÉRARD Laboratoire de Structure et Dynamique des Systèmes Moléculaires et Solides (CNRS, UMR 5636), Université Montpellier 2, 34095, Montpellier Cedex 5, France
,
ERNEST R. DAVIDSON Department of Chemistry, Indiana University, Bloomington, IN, 47405-7102, USA
&
ODILE EISENSTEIN Laboratoire de Structure et Dynamique des Systèmes Moléculaires et Solides (CNRS, UMR 5636), Université Montpellier 2, 34095, Montpellier Cedex 5, France
Pages 533-540 | Received 18 Jun 2001, Accepted 24 Aug 2001, Published online: 25 Nov 2009

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Fernando Colmenares. (2009) Theoretical study of the Ru + CH3F reaction. Molecular Physics 107:15, pages 1513-1519.
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Articles from other publishers (20)

Shu-Dong Zhang, Chuan-Hang Wang, Wei Tang, Yang Sun, Ning-Ze Sun, Zhao-Yu Sun & Hui Xu. (2019) <i>Ab initio</i> calculation of electronic state structure of TiAl. Acta Physica Sinica 68:24, pages 243101.
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Shudong Zhang, Mingxu Wang, Zifan Wang, Kun Hu & Jingping Dong. (2017) Low-Lying Electronic States of AlZn Calculated by MRCI+Q Method. Journal of the Physical Society of Japan 86:7, pages 074301.
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Odile Eisenstein, Jessica Milani & Robin N. Perutz. (2017) Selectivity of C–H Activation and Competition between C–H and C–F Bond Activation at Fluorocarbons. Chemical Reviews 117:13, pages 8710-8753.
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Shu-Dong Zhang & Chao Liu. (2016) Low-lying electronic states of CuN calculated by MRCI method. Chinese Physics B 25:10, pages 103103.
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C. Liu & S. D. Zhang. (2015) MRCI calculations of the low-lying electronic states of CuC. Russian Journal of Physical Chemistry A 89:6, pages 1047-1050.
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Torsten Beweries, Lee Brammer, Naseralla A. Jasim, John E. McGrady, Robin N. Perutz & Adrian C. Whitwood. (2011) Energetics of Halogen Bonding of Group 10 Metal Fluoride Complexes. Journal of the American Chemical Society 133:36, pages 14338-14348.
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Yong-Cheng Wang, Xiao-Bin Wang, Zhi-Yuan Geng, Ling-Ling Lv, Qian Wang, Hui-Wen Liu, Qiang Wang & Dan-Dan Cui. (2010) Theoretical study of the activation of CH4–nFn (n=1–3) molecules by platinum in the gas-phase. Journal of Molecular Structure: THEOCHEM 962:1-3, pages 90-96.
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David Balcells, Eric Clot & Odile Eisenstein. (2010) C—H Bond Activation in Transition Metal Species from a Computational Perspective. Chemical Reviews 110:2, pages 749-823.
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E. Bernabé, O. Méndez & F. Colmenares. (2009) Theoretical study on the oxidative addition of methyl fluoride to Ru+. Chemical Physics Letters 475:4-6, pages 188-192.
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Kendric J. Nelson, Antonio G. DiPasquale, Arnold L. Rheingold, Matthew C. Daniels & Joel S. Miller. (2008) Structure and Properties of [Cr III F(NCMe) 5 ](BF 4 ) 2 ·MeCN: A Nonaqueous Source of Cr III F 2+ and a Building Block for New Prussian-Blue-Like Magnetic Materials . Inorganic Chemistry 47:17, pages 7768-7774.
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Jonathan T. Lyon & Lester Andrews. (2006) Group 4 Transition Metal CH 2 MF 2 , CHFMF 2 , and HC÷MF 3 Complexes Formed by C−F Activation and α-Fluorine Transfer . Inorganic Chemistry 46:12, pages 4799-4808.
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Aurélien de la Lande, Vicent Moliner & Olivier Parisel. (2007) Singlet-triplet gaps in large multireference systems: Spin-flip-driven alternatives for bioinorganic modeling. The Journal of Chemical Physics 126:3.
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R.N. Perutz & T. Braun. 2007. Comprehensive Organometallic Chemistry III. Comprehensive Organometallic Chemistry III 725 758 .
Vladimir F. Kuznetsov, Kamaluddin Abdur-Rashid, Alan J. Lough & Dmitry G. Gusev. (2006) Carbene vs Olefin Products of C−H Activation on Ruthenium via Competing α- and β-H Elimination. Journal of the American Chemical Society 128:44, pages 14388-14396.
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F. Colmenares & H. Torrens. (2005) Theoretical Study of C−H and C−F Activation in CH 4- n F n ( n =1−4) Molecules by Platinum . The Journal of Physical Chemistry A 109:46, pages 10587-10593.
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Eric Clot, Claire Mégret, Bradley M. Kraft, Odile Eisenstein & William D. Jones. (2004) Defluorination of Perfluoropropene Using Cp* 2 ZrH 2 and Cp* 2 ZrHF:  A Mechanism Investigation from a Joint Experimental−Theoretical Perspective . Journal of the American Chemical Society 126:17, pages 5647-5653.
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Meike Reinhold, John E. McGrady & Robin N. Perutz. (2004) A Comparison of C−F and C−H Bond Activation by Zerovalent Ni and Pt:  A Density Functional Study. Journal of the American Chemical Society 126:16, pages 5268-5276.
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Hélène Gérard & Odile Eisenstein. (2003) Olefin insertion in the Ru–H and Ru–F bonds of pentacoordinated d6 Ru(ii) species: a DFT study. Dalton Transactions:5, pages 839.
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Laurent Maron, Lionel Perrin & Odile Eisenstein. (2003) CF 4 defluorination by Cp 2 Ln–H: a DFT study . Dalton Trans.:22, pages 4313-4318.
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German Ferrando-Miguel, Hélène Gérard, Odile Eisenstein & Kenneth G. Caulton. (2002) Vinyl C−F Cleavage by Os(H) 3 Cl(P i Pr 3 ) 2 . Inorganic Chemistry 41:24, pages 6440-6449.
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