메뉴 건너뛰기




Volumn 28, Issue 15, 2009, Pages 4340-4349

Thermal C-H bond activation of benzene with cationic [Pt(CX 3)(L)]+ complexes in the gas phase: A combined experimental/theoretical study (X = H, D; L = 1,10-phenanthroline, 2,2′-bipyrimidine, 2,2′-Bipyridine, and (o,o′-Cl 2C6H3)N=C(CH3)-C(CH 3)=N(o,o′-Cl2C6H3))

Author keywords

[No Author keywords available]

Indexed keywords

ADDUCT FORMATION; B3LYP METHOD; BIMOLECULAR REACTION; BIPYRIDINES; CH-BOND ACTIVATION; COLLISION-INDUCED DISSOCIATION; CYCLOMETALATION PROCESS; DFT CALCULATION; FRAGMENTATION BEHAVIOR; FUNCTIONALS; GASPHASE; H/D EXCHANGE; HETEROCYCLIC LIGANDS; IONIC PRODUCTS; ISOTOPE PATTERN; KINETIC ISOTOPE EFFECTS; MICROKINETIC MODELS; MOLECULE REACTIONS; PHENANTHROLINES; PLATINUM COMPLEXES; PROTONATED; THERMAL REACTIONS;

EID: 68149149762     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om900388k     Document Type: Article
Times cited : (39)

References (98)
  • 27
    • 34547299152 scopus 로고    scopus 로고
    • For the thermal gas-phase reactions of these complexes with methane, see
    • For the thermal gas-phase reactions of these complexes with methane, see: Butschke, B.; Schlangen, M.; Schwarz, H.; Schröder, D. Z. Naturforsch. 2007, 62b, 309.
    • (2007) Z. Naturforsch , vol.62 b , pp. 309
    • Butschke, B.1    Schlangen, M.2    Schwarz, H.3    Schröder, D.4
  • 28
    • 68149141773 scopus 로고    scopus 로고
    • Fenn, J. B. Angew. Chem., Int. Ed. 2003, 42, 3811. See also:http:// nobelprize.org./chemistry/laureates/2002/.
    • Fenn, J. B. Angew. Chem., Int. Ed. 2003, 42, 3811. See also:http:// nobelprize.org./chemistry/laureates/2002/.
  • 32
    • 68149141825 scopus 로고    scopus 로고
    • http://winter.group.shef.ac.nk/chemputer/.
  • 42
    • 68149141556 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A. Gaussian 03, Revision E.01; Gaussian, Inc.: Wallingford, CT, 2004.
  • 44
    • 11744322674 scopus 로고    scopus 로고
    • The basis sets and ECPs correspond to the revision from June 27, 1997, of the Stuttgart/Dresden groups. Also see: Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
    • The basis sets and ECPs correspond to the revision from June 27, 1997, of the Stuttgart/Dresden groups. Also see: Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
  • 60
    • 68149136942 scopus 로고    scopus 로고
    • Ph.D. Thesis; ETH Zürich
    • Gerdes, G. Ph.D. Thesis; ETH Zürich, 2004.
    • (2004)
    • Gerdes, G.1
  • 61
    • 34250733888 scopus 로고    scopus 로고
    • For other examples of intramolecular suicidal oxidations of chelating ligands by a transition-metal core, see
    • For other examples of intramolecular "suicidal" oxidations of chelating ligands by a transition-metal core, see: Schröder, D.; Schwarz, H.; Aliaga-Alcade, N.; Neese, F. Eur. J. Inorg. Chem. 2007, 816.
    • (2007) Eur. J. Inorg. Chem , pp. 816
    • Schröder, D.1    Schwarz, H.2    Aliaga-Alcade, N.3    Neese, F.4
  • 82
    • 33748232179 scopus 로고    scopus 로고
    • For examples of microkinetic modelings of complex patterns in ion/molecule reactions or gas-phase fragmentations, see: Schröder, D, Schwarz, H. Angew. Chem, Int. Ed. Engl. 1990, 29, 1431
    • For examples of microkinetic modelings of complex patterns in ion/molecule reactions or gas-phase fragmentations, see: Schröder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1990, 29, 1431.
  • 96
    • 68149136654 scopus 로고    scopus 로고
    • Note that the potential energy surface is rather shallow at this point so that on the mPW1k-PES TS 7c/8c cannot be proved to connect 7c and 8c via a straightforward IRC calculation and on the B3LYP-PES there is not one single transition state connecting minima 7c and 8c. Nevertheless, we feel rather confident that TS 7c/8c can be regarded as a representative transition state for the isomerization 7c -8c, as the vibration of the imaginary frequency displays the right connectivity for all functionals under investigation.
    • Note that the potential energy surface is rather shallow at this point so that on the mPW1k-PES TS 7c/8c cannot be proved to connect 7c and 8c via a straightforward IRC calculation and on the B3LYP-PES there is not one single transition state connecting minima 7c and 8c. Nevertheless, we feel rather confident that TS 7c/8c can be regarded as a "representative" transition state for the isomerization 7c -8c, as the vibration of the imaginary frequency displays the right connectivity for all functionals under investigation.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.