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Volumn 770, Issue 1-3, 2006, Pages 111-118

Modelling extended systems containing siloxane building blocks

Author keywords

Ab initio calculations; Cluster models; Density functional calculations; Siloxanes; Stability

Indexed keywords


EID: 33748453306     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.05.028     Document Type: Article
Times cited : (8)

References (48)
  • 10
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    • Also for modeling larger systems such as zeolites, without the investigation of bigger clusters
    • Tielens F., de Proft F., Geerlings P., Also for modeling larger systems such as zeolites, and without the investigation of bigger clusters. J. Mol. Struct. (THEOCHEM) 542 (2001) 227
    • (2001) J. Mol. Struct. (THEOCHEM) , vol.542 , pp. 227
    • Tielens, F.1    de Proft, F.2    Geerlings, P.3
  • 15
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    • note
    • The number of bonds or the type of bonds are equal on both side of the equation in the case of isodesmic or homodesmotic reactions, respectively. (L. Radom, J. Chem. Soc. Chem. Commun. (1974) 403; W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, "Ab Initio Molecular Orbital Theory", J. Wiley & Sons, NewYork 1986.) Using the energy of the individual molecules in these reactions, the reaction energy is obtained, providing information whether the change of the system (increasing the length of the chain, ring closure etc.) results in an energy change or not. In case of (near) thermoneutral reactions each Si-O bond can be considered as an individual entity, and clusters can be used for modeling.
  • 16
    • 33748442854 scopus 로고    scopus 로고
    • note
    • The effect of substituents at Sia in RnH3-nSiaOSibH3 type compounds was considered recently (Ref [11]) on the dissociation energy of the SiaO and SibO bonds.
  • 30
    • 33748446075 scopus 로고    scopus 로고
    • 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. Dapprich, 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. Ayala,Q. 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 98, Revision A.5, Gaussian, Inc., Pittsburgh PA, 1998.
  • 36
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    • A.The anomeric effect of oxygen substituents on silicon centers has been discussed in detail by Y. Apeloig, a chapter entitled: Theory of Organosilicon Compounds, in The Chemistry of Organosilicon Compounds, p.57 (S. Patai and Z. Rappoport Eds.) J. Wiley, 1989.
  • 37
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    • note
    • Note: It is generally considered that isodesmic reaction energies are independent on the computational method used due to error cancellation.
  • 39
    • 0033963034 scopus 로고    scopus 로고
    • Molden: a pre- and post-processing program for molecular and electronic structures
    • Schaftenaar G., and Noordik J.H. Molden: a pre- and post-processing program for molecular and electronic structures. J. Comput.-Aided Mol. Design 14 (2000) 123
    • (2000) J. Comput.-Aided Mol. Design , vol.14 , pp. 123
    • Schaftenaar, G.1    Noordik, J.H.2
  • 40
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    • As mentioned in the work of Cotton, Wilkinson: Basic Inoganic Chemistry, Wiley, 1995.
  • 46
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    • J. Ma and S. Inagaki, J. Phys. Chem. 104 (2000) 8989. That seems to contradict somewhat with the nowadays accepted view that d orbitals do not contribute considerably in the chemical bonding. A.E. Reed and P.v.R. Schleyer, J. Am. Chem. Soc. 112 (1990) 1434; E. Magnusson, J. Am. Chem. Soc. 115 (1993) 1051.
  • 47
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    • The Nucleous Independent Chemical Shift (P. v.R. Schleyer, C. Maerker, A. Dransfeld, H. Jiao and N.v.E. Hommes, J. Am. Chem. Soc. 118 (1996) 6317.) is the negative of the computed magnetic shielding at the centre of the ring. NICS(1) is measured by 1 Å above the ring centre (P. v.R. Schleyer, H. Jiao, N.J.R.v. Eikema Hommes, V.G. Malkin and O. Malkina, J. Am. Chem. Soc. 119 (1997) 12669).
  • 48
    • 33748471153 scopus 로고    scopus 로고
    • note
    • Note: in case of the ONa substituent the Na occupies a bridging position ineracting with one O atom of the siloxane chain in SI4HONa.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.