The effect of substitution on the properties of a chemical group |
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Authors: | Caterina Ghio Eolo Scrocco Jacopo Tomasi |
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Institution: | (1) Laboratorio di Chimica Quantistica ed Energetica Molecolare del C.N.R., Via Risorgimento, 35, I-56100 Pisa, Italy |
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Abstract: | The effect of the substituent R(R = F, OH, NH2, CH3) on the electron distribution of the C=C group of ethylene and acrylonitrile may be fairly well represented in terms of classical interactions between the and components of this group and the molecular remainder. A distinction between direct and indirect effects is made, and an estimate of the relative importance of conjugative versus inductive effects is done.This analysis has been performed on a set of 22 SCF wavefunctions calculated with the 4-31G basis set. |
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Keywords: | Chemical substitution effects Intramolecular interactions |
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