Abstract
A new quantum-chemical method for demarcation between the basic mechanisms of mutual influence of structural fragments in complex organic molecules (inductive effect, conjugation,etc.) and for assessment of their significance for particular physicochemical properties is proposed. The effects of different channels of intramolecular interaction on the molecular geometry and energy, charge distribution, and the molecular orbital structures and energies were considered taking vinyl halides as examples. In systems with an interfragment bond of high polarity, separation of the contribution of the inductive effect is to a great extent meaningless, while π-conjugation can be considered independently. The method allows a more valid interpretation of the results of quantum-chemical calculations in terms of theoretical organic chemistry.
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