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Volumn 13, Issue 34, 2007, Pages 9668-9678

How strong are hydrogen bonds in metalla-β-diketones?

Author keywords

Density functional calculations; Hydrogen bonds; Metalla diketones; Platinum; Rhenium

Indexed keywords

DENSITY FUNCTIONAL THEORY; KETONES; PLATINUM; RHENIUM; TRANSITION METALS;

EID: 36649036964     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200700666     Document Type: Article
Times cited : (25)

References (61)
  • 32
    • 36649015344 scopus 로고    scopus 로고
    • Throughout the paper, the metal-bound carbon atoms and the oxygen atoms of the hydroxycarbene ligands in hydroxycarbene acetyl complexes are numbered with C1/O1, and those of the acetyl ligands with C2/O2. The hydroxycarbene acetyl units in metalla-β-diketones 7 (Scheme 2) are numbered in the same way. Furthermore, the positions of hydroxycarbene and acetyl ligands with respect to the plane of a complex are given by interplanar angles (φcarbene/φacetyl) between the plane MC1C2XX′ (X, X′, ligator atoms trans to C1 and C2) and the C 2O backbones of the hydroxycarbene and acetyl ligands, respectively. The conformation of a metalla-β-diketonc unit is characterized in the same way. Signs of these angles arc tentative; opposite signs denote that the carbene and acetyl O atoms lie on opposite sides of the plane of the complex due to breaking of the hydrogen bond in metalla-β-diketoncs by conrotatory motion of the
    • 2O backbones of the hydroxycarbene and acetyl ligands, respectively. The conformation of a metalla-β-diketonc unit is characterized in the same way. Signs of these angles arc tentative; opposite signs denote that the carbene and acetyl O atoms lie on opposite sides of the plane of the complex due to breaking of the hydrogen bond in metalla-β-diketoncs by "conrotatory" motion of the hydroxycarbene and acetyl moieties.
  • 36
    • 36649012973 scopus 로고    scopus 로고
    • This very small numerical value should not be overestimated, because it is within the error limits of DFT calculations
    • This very small numerical value should not be overestimated, because it is within the error limits of DFT calculations.
  • 43
    • 36649011577 scopus 로고    scopus 로고
    • -1 higher than that which was fully optimized with the extended basis set [B3LYP/6-311+ + G(d,p)].
    • -1 higher than that which was fully optimized with the extended basis set [B3LYP/6-311+ + G(d,p)].
  • 54
    • 36649028672 scopus 로고    scopus 로고
    • Gaussian 98 (Revision A.9)/Gaussian03 Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr, R. E. Stratmann, J. C. Burant, S. Dappnch, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Avala, O. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian. Inc, Pittsburgh. PA 1998/Wallingford, CT, 2004
    • Gaussian 98 (Revision A.9)/Gaussian03 (Revision C.02), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dappnch, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Avala, O. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian. Inc., Pittsburgh. PA 1998/Wallingford, CT, 2004.
  • 61
    • 36649001125 scopus 로고    scopus 로고
    • See http://www.chemistry.mcmaster.ca/aimpac/. The program was slightly changed to allow the appropriate number of basis functions.
    • See http://www.chemistry.mcmaster.ca/aimpac/. The program was slightly changed to allow the appropriate number of basis functions.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.