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Volumn 1, Issue 9, 1999, Pages 1359-1362

Models of F·H contacts relevant to the binding of fluoroaromatic inhibitors to carbonic anhydrase II

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBON; CARBONATE DEHYDRATASE; CARBONATE DEHYDRATASE INHIBITOR; FLUORINE;

EID: 0033523822     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol9908326     Document Type: Article
Times cited : (27)

References (23)
  • 19
    • 85034127516 scopus 로고    scopus 로고
    • note
    • 2-Fluorotoluene and 2,3-difluorotoluene exhibit binding energies with benzene of 1.18 and 0.90 kcal/mol at HF/6-31G* level. Both complexes implicate an F-H interaction. These binding energies are in the range of the HF/6-31G* binding energies of fluorobenzene-benzene, which support our use of the latter complex as a model for the interaction in our system.
  • 20
    • 85034134926 scopus 로고    scopus 로고
    • note
    • At MP2/6-31G*, with and without BSSE, we observed the same trends in the binding energies as are shown in Table 1.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.