Charge distribution on benzene determined from infrared band intensities by a new equation

Minoru Akiyama, Yukari Shimizu, Hisato Itaya, Masato Kakihana

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9 Citations (Scopus)


When the absolute intensities of the infrared absorption bands are measured in condensed phases, the observed values must be corrected for the effect of the so-called internal electric field. For such correction, the Bakhshiev and Crawford (BC) equation has been commonly used, but recently, we derived a new equation by adapting the same Lorentz field used in the derivation of BC. In this study, the validity of our new equation was verified experimentally by measuring the nonplanar band intensities of benzene and its deuterium derivatives in the gas and solution states. The observed values were corrected in two ways according to our equation and the BC equation, and the effective charge on the hydrogen atom qH of benzene was evaluated from the corrected values. The qH value from our equation was in good agreement with the results calculated by the simple classical model on solute-solvent interactions.

Original languageEnglish
Pages (from-to)2280-2284
Number of pages5
JournalJournal of physical chemistry
Issue number6
Publication statusPublished - 1989 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry


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