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Volumn 15, Issue 11, 1999, Pages 3897-3904

Contribution of pyrone-type structures to carbon basicity: An ab initio study

Author keywords

[No Author keywords available]

Indexed keywords

ALKALINITY; CARBON; CHARGE TRANSFER; COMPUTATIONAL METHODS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; OXYGEN;

EID: 0343113360     PISSN: 07437463     EISSN: None     Source Type: Journal    
DOI: 10.1021/la9811259     Document Type: Article
Times cited : (58)

References (35)
  • 1
    • 0001295902 scopus 로고
    • Walker, P. L., Jr., Ed.; Marcel Dekker New York
    • Puri, B. R. In Chemistry and Physics of Carbon; Walker, P. L., Jr., Ed.; Marcel Dekker New York, 1970; Vol. 6, p 191.
    • (1970) Chemistry and Physics of Carbon , vol.6 , pp. 191
    • Puri, B.R.1
  • 3
  • 14
    • 0014755788 scopus 로고
    • Voll, M.; Boehm, H. P. Carbon 1970, 8, 227; 1970, 8, 741; 1971, 9, 481.
    • (1970) Carbon , vol.8 , pp. 227
    • Voll, M.1    Boehm, H.P.2
  • 15
    • 0006978596 scopus 로고
    • Voll, M.; Boehm, H. P. Carbon 1970, 8, 227; 1970, 8, 741; 1971, 9, 481.
    • (1970) Carbon , vol.8 , pp. 741
  • 16
    • 0013418501 scopus 로고
    • Voll, M.; Boehm, H. P. Carbon 1970, 8, 227; 1970, 8, 741; 1971, 9, 481.
    • (1971) Carbon , vol.9 , pp. 481
  • 31
    • 0011083273 scopus 로고    scopus 로고
    • We used a scaling factor of 0.9135 for calculating the ZPVE at the HF/6-31G(d) level. See: Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
    • (1996) J. Phys. Chem. , vol.100 , pp. 16502
    • Scott, A.P.1    Radom, L.2
  • 32
    • 0345470211 scopus 로고    scopus 로고
    • note
    • +-interacting structures of model 5 demanded a large amount of computer time on the CRAY-J90 while the most economic MP2/6-31G(d)//HF/6-31G(d) results are of similar quality.
  • 33
    • 0344608101 scopus 로고    scopus 로고
    • note
    • The ZPVE correction to the reaction energy of model 8b is taken from model 8a.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.