A quantum-chemical approach to the analysis of intramolecular interactions using the fragment orbitals and MNDO method. Calculations for vinyl fluoride and vinyl iodide

A new quantum-chemical method for demarcation between the basic mechanisms of the mutual influence of structural fragments in complex organic molecules (the 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, change distribution, and the MO structures and energies were considered taking vinyl iodide as an example. The method allows a more valid interpretation of the results of quantum-chemical calculations in terms of theoretical organic chemistry