Solvent Effects on Chemical Reactivities II. Aromatic Substitution Reactions
نویسندگان
چکیده
منابع مشابه
Quantum Chemical Studies of Aromatic Substitution Reactions
In this thesis, density functional theory (DFT) is used to investigate the mechanisms and reactivities of electrophilic and nucleophilic aromatic substitution reactions (SEAr and SNAr respectively). For SEAr, the σ-complex intermediate is preceded by one (halogenation) or two (nitration) π-complex intermediates. Whereas the rate-determining transition state (TS) for nitration resembles the seco...
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Reactions of (η-RC5H4)Fe(CO)2I (R = H, Me) complexes with phosphine ligands PR′3 (R′ = Ph, m-Tol, p-C6H4OMe, p-C6H4Cl, p-C6H4F) have been performed under solvent-free conditions in the melt phase and generally yielded the ionic products [(η5-RC5H4)Fe(CO)2PR′3]I rather than the CO substituted products (η5-RC5H4)Fe(CO)(PR′3)I. The complexes have been characterised by IR, NMR and MS techniques. By...
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IT sometimes happens in organic chemistry that a large body of related fact accumulates which seemingly cannot be rationalized on the basis of the currently available theoretical concepts. In such circumstances, substantial clarification may often be achieved by an approach which is novel only in application .to the system at band. The pieces of the puzzle may then fall into place and experimen...
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— An attempt is made to provide a more rigorous basis for the description of solvent effects on chemical reactions by taking into account the various free energy contributions involved in the transfer of a substrate from the gas to the solution phase. It is shown that the solvent influence on various chemical and physical processes can be represented in a semiquantitative or even quantitative w...
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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1985
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.58.634