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Volumn 103, Issue 2-3, 2005, Pages 183-189

Computational estimates of the gas-phase basicities, proton affinities and ionization potentials of the six isomers of dihydroxybenzoic acid

Author keywords

[No Author keywords available]

Indexed keywords

ALKALINITY; CARBOXYLIC ACIDS; CONFORMATIONS; GASES; IONIC STRENGTH; ISOMERS; PROTONS;

EID: 27744598085     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970512331316210     Document Type: Article
Times cited : (22)

References (30)
  • 9
    • 0004065450 scopus 로고
    • Biol. Mass Spect.: Proceedings of the International Symposium on Mass Spect.
    • San Francisco, CA, August 27-31, 1989, A.L. Burlingame, J.A. McCloskey (Eds.), Elsevier Science Publishers, Amsterdam
    • F. Hillenkamp, M. Karas, A. Ingendoh, B. Stahl, Biol. Mass Spect.: Proceedings of the International Symposium on Mass Spect. In Health and Life Sciences, San Francisco, CA, August 27-31, 1989, A.L. Burlingame, J.A. McCloskey (Eds.), pp. 49-60, Elsevier Science Publishers, Amsterdam (1990).
    • (1990) Health and Life Sciences , pp. 49-60
    • Hillenkamp, F.1    Karas, M.2    Ingendoh, A.3    Stahl, B.4
  • 19
    • 4344588844 scopus 로고    scopus 로고
    • Abstracts of Papers, COMP-211, Anaheim, CA, USA, 28 March-1 April, American Chemical Society, Washington, DC
    • F.H. Yassin, D.S. Marynick, Abstracts of Papers, COMP-211, 227th ACS National Meeting, Anaheim, CA, USA, 28 March-1 April, American Chemical Society, Washington, DC (2004).
    • (2004) 227th ACS National Meeting
    • Yassin, F.H.1    Marynick, D.S.2
  • 29
    • 0011083273 scopus 로고    scopus 로고
    • A.P. Scott, L. Radom, J. Phys. Chem., 100, 16502 (1996). This reference provides optimal scaling factors for a large number of computational methods and basis sets. However, the B3LYP/6-31+G** level was not included in this study. Therefore, we use the recommended values for the closely related B3LYP/6-31G(d) approach. The scale factors were 0.9804 (ZPE), 0.9989 (H), and 1.0015 (S). In fact, the latter two scale factors are so close to unity that 1.0 was used for both of them.
    • (1996) J. Phys. Chem. , vol.100 , pp. 16502
    • Scott, A.P.1    Radom, L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.