Ionization potentials of halides. Substituent effects in Cl-, Br-, and I-centered radical cations |
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Authors: | Egorochkin A. N. Kuznetsova O. V. |
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Affiliation: | (1) G. A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, 49 ul. Tropinina, 603950 Nizhnii Novgorod, Russian Federation |
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Abstract: | The first vertical ionization potentials (I) of halides HalX (Hal = Cl, Br, I; X is an inorganic or organic substituent) are linearly related to the inductive (I), resonance (R+), and polarizability () constants of the substituents X (I = a + bI + cR+ + d). As the atomic number of the Hal element in the Hal·+X radical cations increases, the inductive interaction is strengthened while the polarizability interaction is weakened. Conjugation remains virtually independent of the Hal atom. The resonance R+-constants of the MX3 (M = Si, Ge, Sn, Pb) substituents bound to the Hal·+ radical cation centers were first calculated. |
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Keywords: | halides ionization potential radical cation inductive effect conjugation polarizability effect |
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