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Volumn 102, Issue 25, 1998, Pages 4918-4924

Deprotonating molecules and free radicals to form carbon-centered anions: A G2 ab initio study of molecular and free radical acidity

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EID: 0001063404     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp981090l     Document Type: Article
Times cited : (27)

References (57)
  • 12
    • 33645047765 scopus 로고
    • For a detailed study of G2 predictions of gas-phase acidities, see: Smith, B. J.; Radom, L. J. Phys. Chem. 1991, 95, 10549.
    • (1991) J. Phys. Chem. , vol.95 , pp. 10549
    • Smith, B.J.1    Radom, L.2
  • 15
    • 0004035344 scopus 로고
    • Langhoff, S. R., Ed.; Kluwer Academic Press: Netherlands
    • For reviews of the applications of G2 theory, see: (c) Curtiss, L. A.; Raghavachari, K. In Quantum Mechanical Electronic Structure Calculations with Chemical Acuracy; Langhoff, S. R., Ed.; Kluwer Academic Press: Netherlands, 1995. (d) Raghavachari, K.; Curtiss, L. A. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995.
    • (1995) Quantum Mechanical Electronic Structure Calculations with Chemical Acuracy
    • Curtiss, L.A.1    Raghavachari, K.2
  • 16
    • 0003418036 scopus 로고
    • Yarkony, D. R., Ed.; World Scientific: Singapore
    • For reviews of the applications of G2 theory, see: (c) Curtiss, L. A.; Raghavachari, K. In Quantum Mechanical Electronic Structure Calculations with Chemical Acuracy; Langhoff, S. R., Ed.; Kluwer Academic Press: Netherlands, 1995. (d) Raghavachari, K.; Curtiss, L. A. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995.
    • (1995) Modern Electronic Structure Theory
    • Raghavachari, K.1    Curtiss, L.A.2
  • 17
    • 85034302398 scopus 로고    scopus 로고
    • The EA of formaldehyde is negative, unpublished data
    • The EA of formaldehyde is negative, unpublished data.
  • 25
    • 85034294290 scopus 로고    scopus 로고
    • note
    • 2CN is 0.898 at UHF/6-311G(d,p) but is reduced to 0.760 at UQCISD/6-311G(d,p).
  • 26
    • 85034302588 scopus 로고    scopus 로고
    • note
    • 2CN are essentially the same using the two geometries (Table S3).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.