Steric effects-II
作者： Annick Panaye , John Anthony MacPhee , Jacques-Emile Dubois
DOI: 10.1016/S0040-4020(01)93691-9
关键词: Shaping 、 Structure (category theory) 、 Computational chemistry 、 Series (mathematics) 、 Topology (chemistry) 、 Thermodynamics 、 Sign (mathematics) 、 Alkyl 、 Chemistry 、 Steric effects 、 Monotonic function
摘要: The steric effect of alkyl groups as characterized by the revised Taft E's parameter is analysed using an approach based on DARC topological system and its PELCO correlation method. This involves analysis systemativ variation in a dequencing shows existence three regions distinct behaviour: R I, “normal” behaviour region (ca 6 units) which contribution introduction successive Me to overall increases monotonically (groups with 1 7 carbons); II, region, “levelling” observed, i.e. diminishes becomes nil 8 9 III, where this changes sign, “inversion” 10 carbons). Using series approximations, models are developed tested. conditions under topology may be used represent topography (i.e. real 3-dimensional structure) considered. existing values reliable prediction experimentally unavailable effects direct consequences treatment.
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