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Volumn 108, Issue 29, 2004, Pages 6206-6215

A theoretical investigation of the decarbonylation of methoxy(siloxy) carbene

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; DISSOCIATION; ELECTRON ENERGY LEVELS; ISOMERIZATION; MOLECULAR DYNAMICS; OPTIMIZATION; OXYGEN; QUANTUM THEORY; SILICON;

EID: 3342935082     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036861m     Document Type: Article
Times cited : (3)

References (59)
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    • Fukui, K. Science 1982, 218, 747.
    • (1982) Science , vol.218 , pp. 747
    • Fukui, K.1
  • 22
    • 0001231325 scopus 로고
    • We note that carbonyl anions, sometimes referred to as acyl or formyl anions, do exist (cf. Graul, S.; Squires, R. R. J. Am. Chem. Soc. 1988, 110, 607; Chandrasekhar, J.; Andrade, J. G.; Schleyer, P. v. R. J. Am. Chem. Soc. 1981, 103, 5612 and references therein).
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 607
    • Graul, S.1    Squires, R.R.2
  • 23
    • 33845556657 scopus 로고
    • and references therein
    • We note that carbonyl anions, sometimes referred to as acyl or formyl anions, do exist (cf. Graul, S.; Squires, R. R. J. Am. Chem. Soc. 1988, 110, 607; Chandrasekhar, J.; Andrade, J. G.; Schleyer, P. v. R. J. Am. Chem. Soc. 1981, 103, 5612 and references therein).
    • (1981) J. Am. Chem. Soc. , vol.103 , pp. 5612
    • Chandrasekhar, J.1    Andrade, J.G.2    Schleyer, P.V.R.3
  • 46
    • 3342930410 scopus 로고    scopus 로고
    • The AIMPAC suite of programs is available from Professor R. F. W. Bader, McMaster University, Canada, and from the AIMPAC website (www.chemistry. mcmaster.ca/aimpac).
  • 49
    • 0004025313 scopus 로고    scopus 로고
    • Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin: Madison, Wisconsin
    • Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 3.0 Program Manual; Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin: Madison, Wisconsin.
    • NBO 3.0 Program Manual
    • Glendening, E.D.1    Reed, A.E.2    Carpenter, J.E.3    Weinhold, F.4
  • 50
    • 3342883607 scopus 로고    scopus 로고
    • note
    • 2ρ(r) > 0) in the topology of the electronic density (cf. ref 44).
  • 51
    • 3342930411 scopus 로고    scopus 로고
    • note
    • VSCC refers to the region of charge concentration corresponding to the outermost quantum shell of an atom where the Laplacian of the electronic density is negative (cf. ref 44).
  • 52
    • 3342940842 scopus 로고    scopus 로고
    • note
    • A BCP is the point of minimum electronic density ρ(r) along a bond or bond path (cf. ref 44).
  • 53
    • 3343027175 scopus 로고    scopus 로고
    • note
    • The bond ellipticity ε is a measure of the extent to which charge preferentially accumulates in a given plane along a bond or bond path. A value of zero reflects the cylindrical symmetry usually associated with single or triple bonds and a value larger than zero is indicative of the elliptical symmetry often associated with double bonds (cf. ref 44).
  • 55
    • 3342922717 scopus 로고    scopus 로고
    • note
    • b(r) are characteristics of a strong covalent bond (cf. ref 44).
  • 59
    • 3342975441 scopus 로고    scopus 로고
    • note
    • The energies of the triphenylsilyl and triphenylsilyloxy radicals were obtained from ROB3LYP/6-311+G(2d, p) calculations based on ROB3LYP/6-3IG* optimized geometries.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.