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Sequential Barium-Catalysed N-H/H-Si Dehydrogenative Cross-Couplings: Cyclodisilazanes versus Linear Oligosilazanes.

Chemistry (Weinheim an der Bergstrasse, Germany)

Bellini C, Roisnel T, Carpentier JF, Tobisch S, Sarazin Y.
PMID: 27667788
Chemistry. 2016 Oct 24;22(44):15733-15743. doi: 10.1002/chem.201603191. Epub 2016 Sep 26.

Starting from Ph

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Bellini C, Roisnel T, Carpentier JF, et al. Sequential Barium-Catalysed N-H/H-Si Dehydrogenative Cross-Couplings: Cyclodisilazanes versus Linear Oligosilazanes. Chemistry. 2016;22(44):15733-15743doi: 10.1002/chem.201603191.
Bellini, C., Roisnel, T., Carpentier, J. F., Tobisch, S., & Sarazin, Y. (2016). Sequential Barium-Catalysed N-H/H-Si Dehydrogenative Cross-Couplings: Cyclodisilazanes versus Linear Oligosilazanes. Chemistry (Weinheim an der Bergstrasse, Germany), 22(44), 15733-15743. https://doi.org/10.1002/chem.201603191
Bellini, Clément, et al. "Sequential Barium-Catalysed N-H/H-Si Dehydrogenative Cross-Couplings: Cyclodisilazanes versus Linear Oligosilazanes." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 22,44 (2016): 15733-15743. doi: https://doi.org/10.1002/chem.201603191
Bellini C, Roisnel T, Carpentier JF, Tobisch S, Sarazin Y. Sequential Barium-Catalysed N-H/H-Si Dehydrogenative Cross-Couplings: Cyclodisilazanes versus Linear Oligosilazanes. Chemistry. 2016 Oct 24;22(44):15733-15743. doi: 10.1002/chem.201603191. Epub 2016 Sep 26. PMID: 27667788.
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Isolated Gallbladder Injury after Blunt Abdominal Trauma: a Case Report and Review.

European journal of trauma and emergency surgery : official publication of the European Trauma Society

Tudyka V, Toebosch S, Zuidema W.
PMID: 26814940
Eur J Trauma Emerg Surg. 2007 Oct;33(5):545-9. doi: 10.1007/s00068-007-6202-x. Epub 2007 Jul 23.

We describe a case of isolated gallbladder contusion after deceleration trauma. On admission, no evident signs of intra-abdominal injury were present. However, after 24 h observation an explorative laparotomy was performed because of persistent abdominal complaints. A contusion of...

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Tudyka V, Toebosch S, Zuidema W. Isolated Gallbladder Injury after Blunt Abdominal Trauma: a Case Report and Review. Eur J Trauma Emerg Surg. 2007;33(5):545-9doi: 10.1007/s00068-007-6202-x.
Tudyka, V., Toebosch, S., & Zuidema, W. (2007). Isolated Gallbladder Injury after Blunt Abdominal Trauma: a Case Report and Review. European journal of trauma and emergency surgery : official publication of the European Trauma Society, 33(5), 545-9. https://doi.org/10.1007/s00068-007-6202-x
Tudyka, Vera, et al. "Isolated Gallbladder Injury after Blunt Abdominal Trauma: a Case Report and Review." European journal of trauma and emergency surgery : official publication of the European Trauma Society vol. 33,5 (2007): 545-9. doi: https://doi.org/10.1007/s00068-007-6202-x
Tudyka V, Toebosch S, Zuidema W. Isolated Gallbladder Injury after Blunt Abdominal Trauma: a Case Report and Review. Eur J Trauma Emerg Surg. 2007 Oct;33(5):545-9. doi: 10.1007/s00068-007-6202-x. Epub 2007 Jul 23. PMID: 26814940.
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Barium-mediated cross-dehydrocoupling of hydrosilanes with amines: a theoretical and experimental approach.

Angewandte Chemie (International ed. in English)

Bellini C, Carpentier JF, Tobisch S, Sarazin Y.
PMID: 26013402
Angew Chem Int Ed Engl. 2015 Jun 22;54(26):7679-83. doi: 10.1002/anie.201502956. Epub 2015 May 27.

Alkaline-earth (most prominently barium) complexes of the type [Ae{N(SiMe3 )2 }2 ⋅(THF)x ] and [{N^N}Ae{N(SiMe3 )2 }⋅(THF)x ] are very active and productive precatalysts (TON=396, TOF up to 3600 h(-1) ; Ca

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Bellini C, Carpentier JF, Tobisch S, et al. Barium-mediated cross-dehydrocoupling of hydrosilanes with amines: a theoretical and experimental approach. Angew Chem Int Ed Engl. 2015;54(26):7679-83doi: 10.1002/anie.201502956.
Bellini, C., Carpentier, J. F., Tobisch, S., & Sarazin, Y. (2015). Barium-mediated cross-dehydrocoupling of hydrosilanes with amines: a theoretical and experimental approach. Angewandte Chemie (International ed. in English), 54(26), 7679-83. https://doi.org/10.1002/anie.201502956
Bellini, Clément, et al. "Barium-mediated cross-dehydrocoupling of hydrosilanes with amines: a theoretical and experimental approach." Angewandte Chemie (International ed. in English) vol. 54,26 (2015): 7679-83. doi: https://doi.org/10.1002/anie.201502956
Bellini C, Carpentier JF, Tobisch S, Sarazin Y. Barium-mediated cross-dehydrocoupling of hydrosilanes with amines: a theoretical and experimental approach. Angew Chem Int Ed Engl. 2015 Jun 22;54(26):7679-83. doi: 10.1002/anie.201502956. Epub 2015 May 27. PMID: 26013402.
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[Ni(0)L]-catalyzed cyclodimerization of 1,3-butadiene: a density functional investigation of the influence of electronic and steric factors on the regulation of the selectivity.

Journal of the American Chemical Society

Tobisch S, Ziegler T.
PMID: 12405858
J Am Chem Soc. 2002 Nov 06;124(44):13290-301. doi: 10.1021/ja020423w.

We present a comprehensive theoretical investigation of the influence of the ligand L on the regulation of the product selectivity for the [Ni(0)L]-catalyzed cyclodimerization of 1,3-butadiene. The investigation was based on density functional theory (DFT) and a combined DFT...

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Tobisch S, Ziegler T. [Ni(0)L]-catalyzed cyclodimerization of 1,3-butadiene: a density functional investigation of the influence of electronic and steric factors on the regulation of the selectivity. J Am Chem Soc. 2002;124(44):13290-301doi: 10.1021/ja020423w.
Tobisch, S., & Ziegler, T. (2002). [Ni(0)L]-catalyzed cyclodimerization of 1,3-butadiene: a density functional investigation of the influence of electronic and steric factors on the regulation of the selectivity. Journal of the American Chemical Society, 124(44), 13290-301. https://doi.org/10.1021/ja020423w
Tobisch, Sven, and Ziegler, Tom. "[Ni(0)L]-catalyzed cyclodimerization of 1,3-butadiene: a density functional investigation of the influence of electronic and steric factors on the regulation of the selectivity." Journal of the American Chemical Society vol. 124,44 (2002): 13290-301. doi: https://doi.org/10.1021/ja020423w
Tobisch S, Ziegler T. [Ni(0)L]-catalyzed cyclodimerization of 1,3-butadiene: a density functional investigation of the influence of electronic and steric factors on the regulation of the selectivity. J Am Chem Soc. 2002 Nov 06;124(44):13290-301. doi: 10.1021/ja020423w. PMID: 12405858.
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Intramolecular hydroamination/cyclisation of aminoallenes mediated by a neutral zirconocene catalyst: a computational mechanistic study.

Chemistry (Weinheim an der Bergstrasse, Germany)

Tobisch S.
PMID: 17352434
Chemistry. 2007;13(17):4884-94. doi: 10.1002/chem.200601287.

The complete catalytic cycle for the intramolecular hydroamination/cyclisation (IHC) of 4,5-hexadien-1-ylamine (1) by a prototypical [ZrCp(2)Me(2)] precatalyst (2) has been scrutinized by employing a reliable DFT method. The present study conducted by means of a detailed computational characterisation of...

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Tobisch S. Intramolecular hydroamination/cyclisation of aminoallenes mediated by a neutral zirconocene catalyst: a computational mechanistic study. Chemistry. 2007;13(17):4884-94doi: 10.1002/chem.200601287.
Tobisch, S. (2007). Intramolecular hydroamination/cyclisation of aminoallenes mediated by a neutral zirconocene catalyst: a computational mechanistic study. Chemistry (Weinheim an der Bergstrasse, Germany), 13(17), 4884-94. https://doi.org/10.1002/chem.200601287
Tobisch, Sven. "Intramolecular hydroamination/cyclisation of aminoallenes mediated by a neutral zirconocene catalyst: a computational mechanistic study." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 13,17 (2007): 4884-94. doi: https://doi.org/10.1002/chem.200601287
Tobisch S. Intramolecular hydroamination/cyclisation of aminoallenes mediated by a neutral zirconocene catalyst: a computational mechanistic study. Chemistry. 2007;13(17):4884-94. doi: 10.1002/chem.200601287. PMID: 17352434.
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Mechanistic investigation of organolanthanide-mediated hydroamination of conjugated aminodienes: a comprehensive computational assessment of various routes for diene activation.

Chemistry (Weinheim an der Bergstrasse, Germany)

Tobisch S.
PMID: 20938937
Chemistry. 2010 Dec 10;16(46):13814-24. doi: 10.1002/chem.201001358.

The present computational mechanistic study comprehensively explores alternative scenarios for activation of the amine-linked diene C=C linkage toward C-N ring closure in intramolecular hydroamination of a prototypical aminodiene by a well-characterised lanthanocene-amido catalyst. Firstly, the non-insertive mechanism by Scott...

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Tobisch S. Mechanistic investigation of organolanthanide-mediated hydroamination of conjugated aminodienes: a comprehensive computational assessment of various routes for diene activation. Chemistry. 2010;16(46):13814-24doi: 10.1002/chem.201001358.
Tobisch, S. (2010). Mechanistic investigation of organolanthanide-mediated hydroamination of conjugated aminodienes: a comprehensive computational assessment of various routes for diene activation. Chemistry (Weinheim an der Bergstrasse, Germany), 16(46), 13814-24. https://doi.org/10.1002/chem.201001358
Tobisch, Sven. "Mechanistic investigation of organolanthanide-mediated hydroamination of conjugated aminodienes: a comprehensive computational assessment of various routes for diene activation." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 16,46 (2010): 13814-24. doi: https://doi.org/10.1002/chem.201001358
Tobisch S. Mechanistic investigation of organolanthanide-mediated hydroamination of conjugated aminodienes: a comprehensive computational assessment of various routes for diene activation. Chemistry. 2010 Dec 10;16(46):13814-24. doi: 10.1002/chem.201001358. PMID: 20938937.
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Organolanthanide-mediated intramolecular hydroamination/cyclization of conjugated aminodienes: a computational exploration of diverse mechanistic pathways for the regioselective generation of functionalized azacycles supported by a lanthanocene-based catalyst complex.

Journal of the American Chemical Society

Tobisch S.
PMID: 16117537
J Am Chem Soc. 2005 Aug 31;127(34):11979-88. doi: 10.1021/ja042546h.

The complete catalytic reaction course for the organolanthanide-mediated intramolecular hydroamination/cyclization (IHC) of (4E,6)-heptadien-1-amine by a prototypical achiral Cp*(2)LaCH(TMS)(2) precatalyst is critically scrutinized by employing a gradient-corrected DFT method. The condensed free-energy profile for the overall reaction, comprised of thermodynamic...

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Tobisch S. Organolanthanide-mediated intramolecular hydroamination/cyclization of conjugated aminodienes: a computational exploration of diverse mechanistic pathways for the regioselective generation of functionalized azacycles supported by a lanthanocene-based catalyst complex. J Am Chem Soc. 2005;127(34):11979-88doi: 10.1021/ja042546h.
Tobisch, S. (2005). Organolanthanide-mediated intramolecular hydroamination/cyclization of conjugated aminodienes: a computational exploration of diverse mechanistic pathways for the regioselective generation of functionalized azacycles supported by a lanthanocene-based catalyst complex. Journal of the American Chemical Society, 127(34), 11979-88. https://doi.org/10.1021/ja042546h
Tobisch, Sven. "Organolanthanide-mediated intramolecular hydroamination/cyclization of conjugated aminodienes: a computational exploration of diverse mechanistic pathways for the regioselective generation of functionalized azacycles supported by a lanthanocene-based catalyst complex." Journal of the American Chemical Society vol. 127,34 (2005): 11979-88. doi: https://doi.org/10.1021/ja042546h
Tobisch S. Organolanthanide-mediated intramolecular hydroamination/cyclization of conjugated aminodienes: a computational exploration of diverse mechanistic pathways for the regioselective generation of functionalized azacycles supported by a lanthanocene-based catalyst complex. J Am Chem Soc. 2005 Aug 31;127(34):11979-88. doi: 10.1021/ja042546h. PMID: 16117537.
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Is an M-N sigma-bond insertion route a viable alternative to the M=N [2+2] cycloaddition route in intramolecular aminoallene hydroamination/cyclisation catalysed by neutral zirconium bis(amido) complexes? A computational mechanistic study.

Chemistry (Weinheim an der Bergstrasse, Germany)

Tobisch S.
PMID: 18688836
Chemistry. 2008;14(28):8590-602. doi: 10.1002/chem.200800750.

This study examines alternative reaction channels for intramolecular hydroamination/cyclisation (IHC) of primary 4,5-hexadien-1-ylamine aminoallene (1) by a neutral [Cp(2)ZrMe(2)] zirconocene precatalyst (2) by using the density functional theory (DFT) method. The first channel proceeds through a [Cp(2)Zr(NHR)(2)] complex as...

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Tobisch S. Is an M-N sigma-bond insertion route a viable alternative to the M=N [2+2] cycloaddition route in intramolecular aminoallene hydroamination/cyclisation catalysed by neutral zirconium bis(amido) complexes? A computational mechanistic study. Chemistry. 2008;14(28):8590-602doi: 10.1002/chem.200800750.
Tobisch, S. (2008). Is an M-N sigma-bond insertion route a viable alternative to the M=N [2+2] cycloaddition route in intramolecular aminoallene hydroamination/cyclisation catalysed by neutral zirconium bis(amido) complexes? A computational mechanistic study. Chemistry (Weinheim an der Bergstrasse, Germany), 14(28), 8590-602. https://doi.org/10.1002/chem.200800750
Tobisch, Sven. "Is an M-N sigma-bond insertion route a viable alternative to the M=N [2+2] cycloaddition route in intramolecular aminoallene hydroamination/cyclisation catalysed by neutral zirconium bis(amido) complexes? A computational mechanistic study." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 14,28 (2008): 8590-602. doi: https://doi.org/10.1002/chem.200800750
Tobisch S. Is an M-N sigma-bond insertion route a viable alternative to the M=N [2+2] cycloaddition route in intramolecular aminoallene hydroamination/cyclisation catalysed by neutral zirconium bis(amido) complexes? A computational mechanistic study. Chemistry. 2008;14(28):8590-602. doi: 10.1002/chem.200800750. PMID: 18688836.
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Ni0-catalyzed cyclotrimerization of 1,3-butadiene: a comprehensive density functional investigation on the origin of the selectivity.

Chemistry (Weinheim an der Bergstrasse, Germany)

Tobisch S.
PMID: 12596158
Chemistry. 2003 Mar 03;9(5):1217-32. doi: 10.1002/chem.200390139.

A comprehensive theoretical investigation of the mechanism for the Ni(0)-catalyzed cyclotrimerization of 1,3-butadiene by the [Ni(0)(eta(2)-butadiene)(3)] active catalyst complex is presented by employing a gradient-corrected DFT method. All critical elementary processes of the catalytic cycle have been scrutinized, namely,...

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Tobisch S. Ni0-catalyzed cyclotrimerization of 1,3-butadiene: a comprehensive density functional investigation on the origin of the selectivity. Chemistry. 2003;9(5):1217-32doi: 10.1002/chem.200390139.
Tobisch, S. (2003). Ni0-catalyzed cyclotrimerization of 1,3-butadiene: a comprehensive density functional investigation on the origin of the selectivity. Chemistry (Weinheim an der Bergstrasse, Germany), 9(5), 1217-32. https://doi.org/10.1002/chem.200390139
Tobisch, Sven. "Ni0-catalyzed cyclotrimerization of 1,3-butadiene: a comprehensive density functional investigation on the origin of the selectivity." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 9,5 (2003): 1217-32. doi: https://doi.org/10.1002/chem.200390139
Tobisch S. Ni0-catalyzed cyclotrimerization of 1,3-butadiene: a comprehensive density functional investigation on the origin of the selectivity. Chemistry. 2003 Mar 03;9(5):1217-32. doi: 10.1002/chem.200390139. PMID: 12596158.
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Reaction mechanism and structure-reactivity relationships in the stereospecific 1,4-polymerization of butadiene catalyzed by neutral dimeric allylnickel(II) halides [Ni(C3H5)X]2 (X- = Cl-, Br-, I-): a comprehensive density functional theory study.

Chemistry (Weinheim an der Bergstrasse, Germany)

Tobisch S, Taube R.
PMID: 11575769
Chemistry. 2001 Sep 03;7(17):3681-95. doi: 10.1002/1521-3765(20010903)7:17<3681::aid-chem3681>3.0.co;2-j.

For the first time, a comprehensive and consistent picture of the catalytic cycle of 1,4-polymerization of butadiene with neutral dimeric allylnickel(II) halides [Ni(C3H5)X]2 (X = Cl- (I), Br- (II), and I- (III)) as single-site catalysts has been derived by...

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Tobisch S, Taube R. Reaction mechanism and structure-reactivity relationships in the stereospecific 1,4-polymerization of butadiene catalyzed by neutral dimeric allylnickel(II) halides [Ni(C3H5)X]2 (X- = Cl-, Br-, I-): a comprehensive density functional theory study. Chemistry. 2001;7(17):3681-95doi: 10.1002/1521-3765(20010903)7:17<3681::aid-chem3681>3.0.co;2-j.
Tobisch, S., & Taube, R. (2001). Reaction mechanism and structure-reactivity relationships in the stereospecific 1,4-polymerization of butadiene catalyzed by neutral dimeric allylnickel(II) halides [Ni(C3H5)X]2 (X- = Cl-, Br-, I-): a comprehensive density functional theory study. Chemistry (Weinheim an der Bergstrasse, Germany), 7(17), 3681-95. https://doi.org/10.1002/1521-3765(20010903)7:17<3681::aid-chem3681>3.0.co;2-j
Tobisch, S, and Taube, R. "Reaction mechanism and structure-reactivity relationships in the stereospecific 1,4-polymerization of butadiene catalyzed by neutral dimeric allylnickel(II) halides [Ni(C3H5)X]2 (X- = Cl-, Br-, I-): a comprehensive density functional theory study." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 7,17 (2001): 3681-95. doi: https://doi.org/10.1002/1521-3765(20010903)7:17<3681::aid-chem3681>3.0.co;2-j
Tobisch S, Taube R. Reaction mechanism and structure-reactivity relationships in the stereospecific 1,4-polymerization of butadiene catalyzed by neutral dimeric allylnickel(II) halides [Ni(C3H5)X]2 (X- = Cl-, Br-, I-): a comprehensive density functional theory study. Chemistry. 2001 Sep 03;7(17):3681-95. doi: 10.1002/1521-3765(20010903)7:17<3681::aid-chem3681>3.0.co;2-j. PMID: 11575769.
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Copper hydride-mediated electrophilic amidation of vinylarenes with dioxazolones - a computational mechanistic study.

Dalton transactions (Cambridge, England : 2003)

Tobisch S.
PMID: 31490494
Dalton Trans. 2019 Oct 14;48(38):14337-14346. doi: 10.1039/c9dt02540e. Epub 2019 Sep 06.

A detailed computational mechanistic study of the CuH-catalysed formal hydroamidation of vinylarenes with dioxazolone and hydrosilane by a prototype (dppbz)CuH catalyst (dppbz ≡ {P^P} ≡ 1,2-bis(diphenylphosphino)benzene) is presented. Probing various plausible pathways for relevant elementary steps with the aid...

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Tobisch S. Copper hydride-mediated electrophilic amidation of vinylarenes with dioxazolones - a computational mechanistic study. Dalton Trans. 2019;48(38):14337-14346doi: 10.1039/c9dt02540e.
Tobisch, S. (2019). Copper hydride-mediated electrophilic amidation of vinylarenes with dioxazolones - a computational mechanistic study. Dalton transactions (Cambridge, England : 2003), 48(38), 14337-14346. https://doi.org/10.1039/c9dt02540e
Tobisch, Sven. "Copper hydride-mediated electrophilic amidation of vinylarenes with dioxazolones - a computational mechanistic study." Dalton transactions (Cambridge, England : 2003) vol. 48,38 (2019): 14337-14346. doi: https://doi.org/10.1039/c9dt02540e
Tobisch S. Copper hydride-mediated electrophilic amidation of vinylarenes with dioxazolones - a computational mechanistic study. Dalton Trans. 2019 Oct 14;48(38):14337-14346. doi: 10.1039/c9dt02540e. Epub 2019 Sep 06. PMID: 31490494.
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Mechanistic elucidation of the yttrium(III)-catalysed intramolecular aminoalkene hydroamination: DFT favours a stepwise σ-insertive mechanism.

Dalton transactions (Cambridge, England : 2003)

Tobisch S.
PMID: 22714867
Dalton Trans. 2012 Aug 14;41(30):9182-91. doi: 10.1039/c2dt30814b. Epub 2012 Jun 19.

A comprehensive computational mechanistic study regarding intramolecular hydroamination (HA) of aminoalkenes mediated by a recently reported class of highly active cyclopentadienyl-bis(oxazolinyl)borate {Cpo}Y(III) alkyl compounds is presented. Two distinct mechanistic pathways of catalytic HA mediated by rare earth and alkaline...

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Tobisch S. Mechanistic elucidation of the yttrium(III)-catalysed intramolecular aminoalkene hydroamination: DFT favours a stepwise σ-insertive mechanism. Dalton Trans. 2012;41(30):9182-91doi: 10.1039/c2dt30814b.
Tobisch, S. (2012). Mechanistic elucidation of the yttrium(III)-catalysed intramolecular aminoalkene hydroamination: DFT favours a stepwise σ-insertive mechanism. Dalton transactions (Cambridge, England : 2003), 41(30), 9182-91. https://doi.org/10.1039/c2dt30814b
Tobisch, Sven. "Mechanistic elucidation of the yttrium(III)-catalysed intramolecular aminoalkene hydroamination: DFT favours a stepwise σ-insertive mechanism." Dalton transactions (Cambridge, England : 2003) vol. 41,30 (2012): 9182-91. doi: https://doi.org/10.1039/c2dt30814b
Tobisch S. Mechanistic elucidation of the yttrium(III)-catalysed intramolecular aminoalkene hydroamination: DFT favours a stepwise σ-insertive mechanism. Dalton Trans. 2012 Aug 14;41(30):9182-91. doi: 10.1039/c2dt30814b. Epub 2012 Jun 19. PMID: 22714867.
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