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Volumn 118, Issue 3, 2003, Pages 1378-1391

Electronic structure of para aminophenoxyl radical in water

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; ELECTRONIC STRUCTURE; HYDRATION; HYDROGEN BONDS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PHASE TRANSITIONS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; SOLUTIONS; WATER;

EID: 0037439980     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1528899     Document Type: Article
Times cited : (10)

References (74)
  • 11
    • 0012919094 scopus 로고    scopus 로고
    • (preprint, provided as a private communication)
    • S. Steenken and P. Neta (preprint, provided as a private communication).
    • Steenken, S.1    Neta, P.2
  • 16
    • 0000117783 scopus 로고
    • Time-resolved spectroscopy
    • edited by R. J. H. Clark and R. E. Hester (Wiley, New York)
    • G. N. R. Tripathi, in Time-resolved Spectroscopy, Advances in Spectroscopy, Vol. 18, edited by R. J. H. Clark and R. E. Hester (Wiley, New York, 1989); pp. 157-218.
    • (1989) Advances in Spectroscopy , vol.18 , pp. 157-218
    • Tripathi, G.N.R.1
  • 24
    • 0013020151 scopus 로고    scopus 로고
    • D. M. Chipman, J. Phys. Chem. 103, 11181 (1999), and references cited therein.
    • (1999) J. Phys. Chem. , vol.103 , pp. 11181
    • Chipman, D.M.1
  • 35
    • 0004267521 scopus 로고
    • (Academic, New York); note
    • G. Fischer, Vibronic Coupling (Academic, New York, 1984). Franck-Condon modes refer to vibrational modes that undergo A-term enhancement (Ref. 26) in resonance Raman, involving vibronic coupling between the resonant electronic states, and are totally symmetric with respect to the point group symmetry of the molecular structure. Non-Franck-Condon modes refer to vibrational modes that undergo B-term enhancement (Ref. 26) in resonance Raman, involving vibronic coupling between the resonant and nonresonant electronic transitions, and are nontotally symmetric in nature.
    • (1984) Vibronic Coupling
    • Fischer, G.1
  • 44
    • 0035281210 scopus 로고    scopus 로고
    • note
    • S. Tsuzuki and P. L. Hans, J. Chem. Phys. 114, 3949 (2000). These authors present a critical evaluation of PW91 density function theory for hydrogen bonding in the gas phase and find it better than other commonly used DFT procedures. Their results are not very sensitive to the basis set.
    • (2000) J. Chem. Phys. , vol.114 , pp. 3949
    • Tsuzuki, S.1    Hans, P.L.2
  • 52
    • 0012975284 scopus 로고    scopus 로고
    • note
    • Polarized basis sets with d functions added on carbon (C) atoms (6-31G*) and also p functions on hydrogen (H) atoms (6-31G**), and relatively larger basis sets with diffuse functions on C and H (6-31 + G**) (see Ref. 29).
  • 54
    • 0012971052 scopus 로고    scopus 로고
    • note
    • -1. The Wilson mode 7a also involves some stretching of these bonds and therefore it is moderately enhanced.
  • 58
    • 0012963815 scopus 로고    scopus 로고
    • note
    • Hydrate model is a gas-phase model in which the position of the water molecules is static. In liquid water, the water molecules hydrogen-bonding with solute radical are hydrogen bonded to other water molecules also and continuously exchange with the bulk water. Therefore hydrogen bonding in an aqueous radical would be weaker than in a radical hydrate. Also, the vibrations of the water molecules in a radical hydrate couple with the radical vibrations and alter some frequencies. Such couplings are rare in aqueous solution.
  • 64
    • 0012961828 scopus 로고    scopus 로고
    • note
    • - (see Ref. 39) and that limitation is acknowledged.
  • 65
    • 0012919444 scopus 로고    scopus 로고
    • note
    • The calculated dipole moments include the effect of charge transfer between the radical and water molecules in radical-water complex. A charge transfer of this kind is unrealistic in aqueous solution where the water molecules are not static. However, charge polarization due to hydrogen bonding may occur even in a dynamic model of hydrogen bonding.
  • 66
    • 0013020572 scopus 로고    scopus 로고
    • note
    • 2) agree well with the experimental frequencies given in Table I.
  • 68
    • 0012919096 scopus 로고    scopus 로고
    • note
    • Onsager's solvent reaction field model takes into consideration the overall dipole moment of the solute and ignores polarity of the individual bonds. The solvent effect is likely to be underestimated in this model.
  • 74
    • 0013020573 scopus 로고    scopus 로고
    • note
    • •. Experimental evidence favors the higher frequency mode to have more 8b character.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.