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Volumn 122, Issue 3, 2000, Pages 510-513

Does Cr(CO)3 complexation reduce the aromaticity of benzene?

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHROMIUM DERIVATIVE;

EID: 0034716313     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9921423     Document Type: Article
Times cited : (127)

References (31)
  • 12
    • 0342739994 scopus 로고    scopus 로고
    • note
    • 2 and 3 optimized by the PM3(tm) method using Spartan Version 5.0.1 (Wavefunction, Inc.: 18401 Von Karman Ave., Irvine, CA 82715).
  • 25
    • 0342739256 scopus 로고    scopus 로고
    • note
    • The total NICS value at the center of an aromatic compound (and above) is a sum of paratropic contributions (mostly from C-C(σ) bonds) and diatropic contributions (notably C-C(π) bonds) (Table 1). The paratropic contributions fall off quickly above the ring plane compared to the diatropic values.
  • 28
    • 0342304185 scopus 로고    scopus 로고
    • note
    • The shielding contributions of 1 and benzene are (signs not reversed) as follows: for 1 total 25.2; individual MO contributions C-H (24.6), rest of the C-H (-0.1), C-C(σ) (-2.6), C-C(π) (2.1), C-O (-0.5), Cr-C (1.2), and Core (0.5); for benzene: total 23.7; C-H (25.7), rest of the C-H (-0.2), C-C(σ) (-3.7), C-C(π) (2.2), and Core (-0.3).
  • 30
    • 0001001560 scopus 로고
    • Antiaromaticity: Evidence from Magnetic-Criteria
    • Bernardi, F., Rivail, J. L., Eds.; American Institute of Physics Press: New York
    • Jiao, H.; Schleyer, P. v. R. Antiaromaticity: Evidence from Magnetic-Criteria. In AIP Conference Proceedings 330; Bernardi, F., Rivail, J. L., Eds.; American Institute of Physics Press: New York, 1995; pp 107-128.
    • (1995) AIP Conference Proceedings , vol.330 , pp. 107-128
    • Jiao, H.1    Schleyer, P.V.R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.