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Volumn 25, Issue 26, 2006, Pages 6007-6013

AIM and ELF electronic structure/G2 and G3 π-bond energy relationship for doubly bonded silicon species, H2Si=X (X = E14H 2, E15H, E16)1

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CHEMICAL BONDS; ELECTRONIC STRUCTURE; NEGATIVE IONS; QUANTUM THEORY; TOPOLOGY;

EID: 33846369429     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0605478     Document Type: Article
Times cited : (38)

References (61)
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    • In memory of Professor Vadim A. Pestunovich, a bright scientist and a true friend
    • In memory of Professor Vadim A. Pestunovich, a bright scientist and a true friend.
  • 4
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    • For a review of 2+2 cycloreversion of silacyclobutanes see: (a) Gusel'nikov, L. E.; Nametkin, N. S. In Advances in Organosilicon Chemistry; Voronkov, M. G., Ed.; Mir Publishers: Moscow, 1985, p 69.
    • For a review of 2+2 cycloreversion of silacyclobutanes see: (a) Gusel'nikov, L. E.; Nametkin, N. S. In Advances in Organosilicon Chemistry; Voronkov, M. G., Ed.; Mir Publishers: Moscow, 1985, p 69.
  • 12
    • 33846384889 scopus 로고    scopus 로고
    • In the third approach π-bond energy is taken as a barrier of hindered rotation about the double bond in H2Si=X, ref 5. Noteworthy, the latter method is not universal, because it cannot be applied to the molecules with Si=O or Si=S bonds
    • 2Si=X, ref 5. Noteworthy, the latter method is not universal, because it cannot be applied to the molecules with Si=O or Si=S bonds.
  • 13
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    • 3, Cl, F) were also calculated through the enthalpy of cycloreversion of silacyclobutanes, ref 9.
    • 3, Cl, F) were also calculated through the enthalpy of cycloreversion of silacyclobutanes, ref 9.
  • 20
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    • For a review on theoretical studies of doubly bonded silicon species see:, Patai, S, Rappoport, Z, Eds, John Wiley & Sons: New York, Chapter 2, p
    • For a review on theoretical studies of doubly bonded silicon species see: Apeloig, Y. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York, 1989; Chapter 2, p 57.
    • (1989) The Chemistry of Organic Silicon Compounds , pp. 57
    • Apeloig, Y.1
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    • See additional information and the literature on the ELF analysis at a legal part of the Internet web site of the Max Planck Institute for the Chemical Physics of Solids
    • (c) See additional information and the literature on the ELF analysis at a legal part of the Internet web site of the Max Planck Institute for the Chemical Physics of Solids (http:// www.cpfs.mpg.de/ELF/).
  • 32
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    • Frisch, M. J, Trucks, G. W. H, Schlegel, 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, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, Martin, R. L, Fox, D. J, Keith, T, Al-Laham, M. A, Peng, C. Y
    • Frisch, M. J.; Trucks, G. W. H.; Schlegel, 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.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, 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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    • Rappoport, Z, Apeloig, Y, Eds, John Wiley & Sons: New York, Chapter 4
    • (b) Becerra, R.; Walsh, R. In The Chemistry of Organic Silicon Compounds; Rappoport, Z., Apeloig, Y., Eds.; John Wiley & Sons: New York, 1998; Vol. 2, Chapter 4.
    • (1998) The Chemistry of Organic Silicon Compounds , vol.2
    • Becerra, R.1    Walsh, R.2
  • 55
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    • The BCP of the rank (3, -3) indicated that the doubtful non-nuclear attractor was found in disilene, in the center of the Si=Si bond when calculating at the MP2/6-31G(d,p) level of theory. However, the attractor disappears when using the HF/6-311++G(2d,p) basis set. Therefore, the latter was used in further AIM calculations.
    • The BCP of the rank (3, -3) indicated that the doubtful non-nuclear attractor was found in disilene, in the center of the Si=Si bond when calculating at the MP2/6-31G(d,p) level of theory. However, the attractor disappears when using the HF/6-311++G(2d,p) basis set. Therefore, the latter was used in further AIM calculations.
  • 60
    • 33846394287 scopus 로고    scopus 로고
    • ELF localization domains of disilene are similar to those calculated using teh Stuttgart quasirelativistic pseudopotential, ref 17
    • ELF localization domains of disilene are similar to those calculated using teh Stuttgart quasirelativistic pseudopotential, ref 17.
  • 61
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    • The VB calculations of Shaik, Hiberty, et al. (ref 12a) suggested all the Si=E bonds to be neither covalent nor ionic but charge-shift bonds.
    • The VB calculations of Shaik, Hiberty, et al. (ref 12a) suggested all the Si=E bonds to be neither covalent nor ionic but charge-shift bonds.


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