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Volumn 107, Issue 6, 2003, Pages 772-774

The benzene/water/hexafluorobenzene complex: A computational study

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHARGE TRANSFER; COMPLEXATION; COMPUTATIONAL METHODS; DISSOCIATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; OXYGEN; REACTION KINETICS; WATER;

EID: 0037434680     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021775s     Document Type: Letter
Times cited : (53)

References (41)
  • 9
    • 0031557010 scopus 로고    scopus 로고
    • note
    • (e) Kim, K. S.; Lee, J., Y.; Choi, H., S.; Kim, J.; Jang, J., H.; Chem. Phys. Lett. 1997, 265, 497; our calculations find that dimer 2 is a saddle point between dimer 1 and the dimer in which water binds benzene using the other hydrogen atom.
    • (1997) Chem. Phys. Lett. , vol.265 , pp. 497
    • Kim, K.S.1    Lee, J.Y.2    Choi, H.S.3    Kim, J.4    Jang, J.H.5
  • 39
    • 33748621478 scopus 로고    scopus 로고
    • With 6-31G*(0.25) basis set, the size of the system requires about 300 functions for 27 atoms (142 electrons)
    • Sponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. 1996, 100, 1965, 5590. With 6-31G*(0.25) basis set, the size of the system requires about 300 functions for 27 atoms (142 electrons).
    • (1996) J. Phys. Chem. , vol.100
    • Sponer, J.1    Leszczynski, J.2    Hobza, P.3
  • 41
    • 0013446543 scopus 로고    scopus 로고
    • note
    • On purely electrostatic grounds, a fully in-plane complex arrangement is possible with water hydrogens pointing toward the fluorine atoms on one side and water oxygen toward the benzene hydrogens on the other side. It is unlikely that his structure is stable, as the fully in-plane disposition of water and hexafluorobenzene is a transition state separating the topomers of 3 (ref 9a) and organic fluorine hardly ever accepts hydrogen bonds (ref 9c).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.