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Volumn 120, Issue 10, 1998, Pages 2408-2414

An ab initio MO study structure and reactivity of 4-silatriafulvene

Author keywords

[No Author keywords available]

Indexed keywords

4 SILATRIAFULVENE; UNCLASSIFIED DRUG;

EID: 0141698406     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja971925q     Document Type: Article
Times cited : (50)

References (45)
  • 29
    • 2642654728 scopus 로고    scopus 로고
    • note
    • Detailed geometrical parameters and energies for 1 and their level dependence are given in the Supporting Information.
  • 31
    • 2642626119 scopus 로고    scopus 로고
    • note
    • 2 bond. Therefore, the difference among three CC bond lengths in 9 (and also in 1) may partly be ascribed to the electronic effects of the silyl substituent.
  • 32
    • 2642633244 scopus 로고    scopus 로고
    • note
    • The stabilization of 1 as well as methylenecyclopropene is much smaller than ΔE of benzene (38.9 kcal/mol), which is calculated by using a reaction of benzene with cyclohexane to give cylohexene and 1,3-cyclohexadiene.
  • 33
    • 2642598508 scopus 로고    scopus 로고
    • note
    • Following this reasoning, the Si=C double bond in the nonplanar form of 1 and related molecules is here drawn with a broken line.
  • 35
    • 2642663964 scopus 로고    scopus 로고
    • note
    • Since we discuss only the relative atomic charges, the HF charges were calculated. It was checked that the HF charges gave the same trend as the MP2 charges at several geometrical points.
  • 36
    • 2642636338 scopus 로고    scopus 로고
    • note
    • See Supporting Information for the details including the results of the calculations for the reaction pathways not discussed in the text.
  • 38
    • 0001155259 scopus 로고
    • Similar effects are found in the literature: Yeo, G. A.; Ford, T. A. THEOCHEM 1988, 45, 247.
    • (1988) THEOCHEM , vol.45 , pp. 247
    • Yeo, G.A.1    Ford, T.A.2
  • 39
    • 0009023810 scopus 로고
    • Smith, W. H.. Jr., Schaefer, H. F., Morokuma, K., Eds.; Reidel: Dordrecht
    • Nagase, S.; Kudo, T.; Ito, K. in Applied Quantum Chemistry; Smith, W. H.. Jr., Schaefer, H. F., Morokuma, K., Eds.; Reidel: Dordrecht, 1986.
    • (1986) Applied Quantum Chemistry
    • Nagase, S.1    Kudo, T.2    Ito, K.3
  • 43
    • 2642594535 scopus 로고
    • Patai, S., Rappoport, Z., Eds.; John Wiley: New York, Chapter 2
    • Apeloig, Y. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; John Wiley: New York, 1989; Part 1, Chapter 2.
    • (1989) The Chemistry of Organic Silicon Compounds , Issue.1 PART
    • Apeloig, Y.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.