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- W2034239515 abstract "The first two vertical π-ionization energies of MX3 substituted benzenes as determined by photoelectron spectroscopy are compared with the results of modified CNDO/2 calculations, where M is Si or C and X is H, F, Cl and OCH3. The major substituent interaction mechanisms of MX3 are described within the CNDO/2 model. The results for methylorthobenzoate support intramolecular charge transfer stabilization of the benzene radical cation ground state by oxygen lone pair electrons, whereas the dominant interaction of the Si(OCH3)3 group is a positive charge stabilising field effect. The first vertical ionization energies of PhSiCl3 and PhCCl3 are unexpectedly assigned to ionization from the a′ π orbital rather than the a″ orbital nodal at the substituent site. Carbon-chlorine hyperconjugation is a suggested stabilizing interaction in the PhCCl32A′ cation. The shape of the first band in the PE spectrum of phenylsilane is described as a possible example of a pseudo Jahn—Teller effect. Unlike CX3, SiX3 substituents except, where X is methoxy, exhibit calculated opposing field and σ-inductive effects." @default.
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- W2034239515 date "1977-08-01" @default.
- W2034239515 modified "2023-09-23" @default.
- W2034239515 title "A comparison of the role of charge transfer, hyperconjugation, inductive and field interactions in substitutd methyl and silyl substituent effects on benzene π vertical ionization energies" @default.
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- W2034239515 doi "https://doi.org/10.1016/s0022-328x(00)88081-x" @default.
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