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Volumn 111, Issue 40, 2007, Pages 14625-14627

Impact of swapping ethyl for phenyl groups on diphosphine-protected undecagold

Author keywords

[No Author keywords available]

Indexed keywords

DEPP LIGANDS; DIPHOSPHINE; ELECTRON ACCEPTORS; IONIZATION CONDITIONS;

EID: 35548993704     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp076375p     Document Type: Article
Times cited : (34)

References (27)
  • 2
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    • and references therein
    • (b) Pyykkö, P. Inorg. Chim. Acta 2005, 358, 4113, and references therein.
    • (2005) Inorg. Chim. Acta , vol.358 , pp. 4113
    • Pyykkö, P.1
  • 11
    • 35548993881 scopus 로고    scopus 로고
    • Note that dppp was referred to as L3 (according to the convention employed by Bertino et al. in ref 3) in our previous work in order to distinguish it from 1,5-bis(diphenylphosphino)pentane (referred to therein as L5), which was also considered in that study.
    • Note that dppp was referred to as L3 (according to the convention employed by Bertino et al. in ref 3) in our previous work in order to distinguish it from 1,5-bis(diphenylphosphino)pentane (referred to therein as L5), which was also considered in that study.
  • 13
    • 35548952921 scopus 로고    scopus 로고
    • Certain commercial equipment, instruments, or materials are identified in this paper to foster understanding. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, nor does it imply that the materials or equipment identified are necessarily the best available for the purpose
    • Certain commercial equipment, instruments, or materials are identified in this paper to foster understanding. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, nor does it imply that the materials or equipment identified are necessarily the best available for the purpose.
  • 14
    • 35548965355 scopus 로고    scopus 로고
    • Although this synthesis was not as selective as the dppp synthesis described in refs 3 and 4, we were able to discern a number of small MPCs with both pure-depp and mixed-depp/P(C6H5)3 protecting ligands. These results, including a description of fragmentation patterns, will be discussed in a forthcoming disclosure
    • 3 protecting ligands. These results, including a description of fragmentation patterns, will be discussed in a forthcoming disclosure.
  • 16
    • 35548957572 scopus 로고    scopus 로고
    • We used density functional theory within two different approximations; the B3LYP hybrid functional and PBE generalized gradient functional. Two basis sets, LANL2DZ and SDD, were used, both with 60 electron core pseudopotentials for Au and differing sized cores for P. Negligible differences were seen in using different basis sets and functionals. All calculations were performed using the Gaussian03 program suite with default criteria for convergence and density grids. In some cases, XQC was needed to converge the single-point energies. See refs 11a-j for details
    • We used density functional theory within two different approximations; the B3LYP hybrid functional and PBE generalized gradient functional. Two basis sets, LANL2DZ and SDD, were used, both with 60 electron core pseudopotentials for Au and differing sized cores for P. Negligible differences were seen in using different basis sets and functionals. All calculations were performed using the Gaussian03 program suite with default criteria for convergence and density grids. In some cases, XQC was needed to converge the single-point energies. See refs 11a-j for details.
  • 25
    • 0000766887 scopus 로고    scopus 로고
    • Modern Methods and Algorithms of Quantum Chemistry
    • Grotendorst, J, Ed, Julich Research Center: Julich, Germany
    • (h) Dolg, M. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; Julich Research Center: Julich, Germany, 2000; NIC Series Vol. 1.
    • (2000) NIC Series , vol.1
    • Dolg, M.1
  • 27
    • 35548974536 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
    • (j) 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.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.


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